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| null | [
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| true | null | null | -824.929423 | null | 5.593444 | 14.171908 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:10:37 | 51656062037749978862110112223207270673122302278840861920232524973451200523430239518533356863959873228093307986404370100053624311436366388034910958692480 | PO_5165606203774997886211011 | null | null | null | [
"sait_semiconductors__HfO__OOD_305",
"sait_semiconductors__HfO_raw__OOD__11_925"
]
| [
"DS_dixgsms1jm98_0",
"DS_ekrypue10aay_0"
]
| 2024-01-10T14:08:08 | 10001947207230080568020636922953767636573215127112764726592664727568154300158870786166241301407130369389371865994503816591705673294295369615234687801935233 | CO_1000194720723008056802063 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -902.116519 | null | 2.91506 | 10.297775 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:19:44 | 8164889475302582493182880256588222248322777997703766588026186228230259206487747245015506251296990626564524257951044760282637794985632099190684372381208794 | PO_8164889475302582493182880 | null | null | null | [
"sait_semiconductors__HfO__OOD_1780",
"sait_semiconductors__HfO_raw__OOD__11_5696"
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| [
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]
| 2024-01-10T14:08:26 | 10011383534873823609859662362791508352464013719181780686307539466352026466278099762395485738741590653110295884228393785397048804130077593837564419093462271 | CO_1001138353487382360985966 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -900.883383 | null | 3.306065 | 10.1807 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:29:17 | 2998258176016358382356606585841116021430819033299011589735846187987167725490053034149297812150932835016878829964344534588119400845755854418773595620679937 | PO_2998258176016358382356606 | null | null | null | [
"sait_semiconductors__HfO__OOD_4655",
"sait_semiconductors__HfO_raw__OOD__12_3479"
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| [
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| 2024-01-10T14:16:57 | 100141499026935159254901835336930358889658922602131307366971612588638160559378949136126831956220017665051911091709399508224790111754571600686331850696062 | CO_1001414990269351592549018 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -945.093703 | null | 1.780417 | 4.339644 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:05 | 6871773292502491479752836795095010221951746247442941129206062110107493678161720169056240084303643997941665320591035566846302305673003489915664881810896442 | PO_6871773292502491479752836 | null | null | null | [
"sait_semiconductors__HfO__OOD_6208",
"sait_semiconductors__HfO_raw__OOD__12_11274"
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| [
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"DS_ekrypue10aay_0"
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| 2024-01-10T14:17:59 | 10017462178270266632243869393263151753407434628452529260210628707796697229309930281895360705792826764245896316340686968400641718238069716039229609729403679 | CO_1001746217827026663224386 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -943.505185 | null | 1.388648 | 3.631661 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:15 | 8603850753432493171060236127275150910745044025616702155165370798070538887073112812235403487336412712249896065833547228149198267144702272072902965950989595 | PO_8603850753432493171060236 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_13912"
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| [
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| 2024-01-10T14:09:00 | 10019919081690707845899599261010659457856966892109085486154861845000667765613091812255034274405335879142687062230267527556363921651050423446054731255395026 | CO_1001991908169070784589959 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -901.978906 | null | 2.977637 | 11.770976 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:15:47 | 4048758619544518287920019529435137373420458525101809350576940690461378522114630340792148758615977506239844785232773259330858579090864809419184752022112341 | PO_4048758619544518287920019 | null | null | null | [
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| [
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| 2024-01-10T14:16:52 | 1002016333102858097455586858994349658015206594448277059854152671209242347842794047705746230635738591869463885301984525291605244444199877532329338593918746 | CO_1002016333102858097455586 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -924.231837 | null | 2.547774 | 6.683005 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:22:49 | 597645745610579572528908084188163646103611649501378000915228341396242148814569210965796738792340874660317772873477906514572043857523623145713529135040941 | PO_5976457456105795725289080 | null | null | null | [
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| [
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| 2024-01-10T14:17:45 | 10020774814767387623702849989519128158610665600666543359673643851937194499398598225304519683161355221370758324548240448155892474188623980465360407990728898 | CO_1002077481476738762370284 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -873.352648 | null | 4.483368 | 18.182244 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:19 | 2595957067153334843961924962238362111512703663574862895693530706577145977009505915537813747626848299037091244805962399889624336237052645578470648054586909 | PO_2595957067153334843961924 | null | null | null | [
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| [
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| 2024-01-10T14:15:09 | 10025163032106195062656348548842954371573170614706656561708179196098652408158200532898558506822343466251376173961602277804092775542782120899229356637700529 | CO_1002516303210619506265634 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -902.800158 | null | 3.076569 | 9.251335 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:19:07 | 2823988273409929628579962455525796273439177662022478612582867781471282718897941811207234623785577725489539464998219405510255995176358516595818921870898263 | PO_2823988273409929628579962 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_4319"
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| [
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| 2024-01-10T14:17:03 | 10041043329336109534757282552059610901840292109232123953791441285726586932924465126628646786484391847552073905661816684521080074930365605209475077106289244 | CO_1004104332933610953475728 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -948.839467 | null | 1.461281 | 3.108535 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:15:35 | 2604687812775555568279869805652964463175795497636385121561980679292708771935536656838251212741425839538913183235307290559761470113056861902268167999088801 | PO_2604687812775555568279869 | null | null | null | [
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| [
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| 2024-01-10T14:09:09 | 10046926212695985685020849231975466871841524416326001324214925324007138404294459381660535567256048239506262979615714163421007545273515038940095746189498285 | CO_1004692621269598568502084 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -896.421886 | null | 3.566535 | 11.556212 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:17:39 | 4888849455447738535785259614339253041945720113832788595747571304197317499453874790839815996662776247276508412555269022222760213228782534867834744552691470 | PO_4888849455447738535785259 | null | null | null | [
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| [
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| 2024-01-10T14:08:13 | 10057800444265295033875327417844746279901764741315171829540910471541050184604776329695993464412341575090770501202921389647033543168893240643553897149177719 | CO_1005780044426529503387532 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Seung-Jin Kang",
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"Heejae Kim",
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -879.900355 | null | 4.389013 | 14.742121 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:25 | 2040562044257948846483500789896935685310694388465245089371723517384079897299506470170330546651647366257814844414358449300778909589170656403001100163441968 | PO_2040562044257948846483500 | null | null | null | [
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| [
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| 2024-01-10T14:15:04 | 10060381648272808171369991658131702795476815588080448671190807804108145492164273002998753250664797998283253517668763507546652689277832002035153418782778202 | CO_1006038164827280817136999 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -939.688089 | null | 1.351894 | 3.529144 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:56 | 13261550644117424495221382445463520978036236570534577117187421133187696531781344922177415890199070003411882115651422760004273413927462291210205945771989508 | PO_1326155064411742449522138 | null | null | null | [
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| [
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| 2024-01-10T14:08:58 | 10074844071544498519069623252747471314952661705828977038043236535649883275959199408647091030738353907912475210143635672746938857436010145256977510307896121 | CO_1007484407154449851906962 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -898.614221 | null | 3.380702 | 8.495143 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:34:22 | 10092419301569350299292766482524608695353697079874672045172706112156036430566878322552648626802404086361666271233215930144589891406279799919234026384463985 | PO_1009241930156935029929276 | null | null | null | [
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| [
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| 2024-01-10T14:16:50 | 10086483905575447431270356962545417293100318881911905143271661656276648671965952687343995360906097980676039416922532203562986913131864314558351980242033998 | CO_1008648390557544743127035 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -899.400298 | null | 3.077435 | 10.186252 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:15 | 5235008254874331833549782823234565149367329878268211231997723180277222421394810712579357567075127175106954730668830630293370637808866507849920612999620761 | PO_5235008254874331833549782 | null | null | null | [
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| [
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| 2024-01-10T14:08:19 | 1009203835179688924944932814298848850220871319477900876418675980129342514963640801528292847455437041949497479538637936500619897595365788706354742705461242 | CO_1009203835179688924944932 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -904.85667 | null | 3.225158 | 8.888286 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:20:30 | 2828382056005800106501395350666878886905179467775931672589708106522873165141685732188675778473766664649732719226169716336607905015091704898748599489734089 | PO_2828382056005800106501395 | null | null | null | [
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| [
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| 2024-01-10T14:17:14 | 10094832460978423413054083023427525185021292204970971450526917140803129158647015131323225388557065810186797917030729284284025230114048896782576713344049224 | CO_1009483246097842341305408 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -945.84358 | null | 1.719214 | 4.318199 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:48:49 | 12340005401010377224768902290335504699168183611777136099925274180054697031937201627100036163366809589287567741404177491970988518461251317146970809939661206 | PO_1234000540101037722476890 | null | null | null | [
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| [
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| 2024-01-10T14:08:50 | 10112097719034259560533273001694035378883956702320005483574705973339596121758551302214859759759365252908651404884822963166501278152576139952626666843608422 | CO_1011209771903425956053327 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -943.5567 | null | 1.506231 | 4.006086 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:35:59 | 9878760071569788616522086859255099413504214287068540719951307807259203382399172267184114830480800152377827935714788930061236595722577496800010650858877037 | PO_9878760071569788616522086 | null | null | null | [
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| [
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| 2024-01-10T14:18:16 | 10113665478928604226874387115853165436614229020344814553013280684721458577232744133735190629162949358549247862015661718790010166073363772544084675232376448 | CO_1011366547892860422687438 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -934.41219 | null | 2.236637 | 5.162167 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:04:16 | 5540009025310013496705755718659466349271042282438780259476466412963138790833688700860468462751793561713339594294273242576219803495313960391204849199363306 | PO_5540009025310013496705755 | null | null | null | [
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| [
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| 2024-01-10T14:08:42 | 1011516441550315439781796908263674833980646098944438256379243204837222962499298931765033634473490904529898388445700091825305485432373766971623169435382078 | CO_1011516441550315439781796 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -933.683048 | null | 2.507982 | 5.976353 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:53:03 | 4420309567530913824419901217477395839405570696604076732205426106193548776252139658732716073440416244440204506627239348325838073107927899032515664429412602 | PO_4420309567530913824419901 | null | null | null | [
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| 2024-01-10T14:17:53 | 10131340637563984943552478998570490389824193757294769237768029663872000540613102329011577295266351991943375369261669568423248634421727826732441163922284792 | CO_1013134063756398494355247 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -900.83492 | null | 3.442563 | 11.254302 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:49 | 2457199941659979648065122438689407535867860480295309376837962573768864066130438730871042824461954801347112683724153568428005999771128871438406978860078173 | PO_2457199941659979648065122 | null | null | null | [
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| [
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| 2024-01-10T14:16:53 | 10135210521159219455863824078500596870160791581761489967068423543471059719715010931123990512366980721654422589284328875130008896876691302467815912619609711 | CO_1013521052115921945586382 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -874.377094 | null | 3.894491 | 10.972225 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:45 | 12900765434429231537583329067348979060369666006351976912702260989674575727374436290243611451380689551809353497289461664737517423174878647374246756906280148 | PO_1290076543442923153758332 | null | null | null | [
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| [
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| 2024-01-10T14:08:05 | 10136662947045699219171814345006313495819369747538675550666071994703579994160069468025521398119923687192625065586490165890970002771582089366700955275399690 | CO_1013666294704569921917181 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -879.303591 | null | 4.656681 | 20.603985 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:46 | 7057129750082557494385459127535063309666164647353594062016159582648820672345997520562679049868804008898727693465600703943966720528727375448553816702718012 | PO_7057129750082557494385459 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_289"
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| [
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| 2024-01-10T14:08:05 | 10141035266758926862152345584289134017266618843963661062837763595215102236941606552274574757083656679010823817141393361601821181631693161835519284998540903 | CO_1014103526675892686215234 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -942.96169 | null | 1.690793 | 4.23672 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:21:19 | 4156940144083903309287246378253852140114578082615063390349076012129881063617093139468188535887936742722970257708895190224535999465459682107752247481065007 | PO_4156940144083903309287246 | null | null | null | [
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| [
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| 2024-01-10T14:08:47 | 10151298499365470005844097995644189011540934271923024350773994026909390408555313679804940495475808499438572792489733977082525686928760255177456036478028588 | CO_1015129849936547000584409 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -933.398574 | null | 2.33447 | 6.400952 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:29:46 | 4285056321288724489101359821084482106287901631685631228635804271237698854771337771320445805076730794139241668195429140800710149584070076259390210070113197 | PO_4285056321288724489101359 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_9888"
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| [
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| 2024-01-10T14:17:53 | 10151509336313438046481201768553721631348010137759018886716169847699224396938350162555479112311064231829469439979687433942182452085961641403599017992728175 | CO_1015150933631343804648120 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -944.629917 | null | 1.455585 | 3.211204 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:54:37 | 1352804612858054857963905899760740763179786073566494520472838073488350078589840496646958734961753108524029164945407854838321715426880727384360930465460842 | PO_1352804612858054857963905 | null | null | null | [
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| [
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| 2024-01-10T14:18:17 | 10165456776572178804209013710319511409958212777031316354746044300008316994609560280103032324531434280534053650513551604630592812094620536583089680310508336 | CO_1016545677657217880420901 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -942.799927 | null | 1.318789 | 3.761288 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:16 | 11856988907225370882479115216305998351151463635706277174228469895734434175287537631290255026014281205721953378434219981772610037332936255084954616175956424 | PO_1185698890722537088247911 | null | null | null | [
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| [
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| 2024-01-10T14:08:59 | 10176177321717103892915259623760277206163570221810597377040856276994213857255959216141236581416511352102181038988929448371296752733132609885315699356976444 | CO_1017617732171710389291525 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -895.895251 | null | 3.632194 | 10.376175 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:48:05 | 278773710008808543928182845861548810783848265485137468282304110559204265434237718977699280938513631929761415405574695494646304807679160231908009532893776 | PO_2787737100088085439281828 | null | null | null | [
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| [
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| 2024-01-10T14:08:19 | 10180437398970616561192420016386389695671189631791652428859553407046628610638826360011319710444002693303251346549321859515485852818557867051210739558012404 | CO_1018043739897061656119242 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -923.034412 | null | 2.634058 | 7.351758 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:22:56 | 3738799546424216814307708782160458069962448981030657599652437258843151168110871623840283765127659054272995186398919041005715139006510615924522387509646286 | PO_3738799546424216814307708 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_8654"
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| [
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| 2024-01-10T14:17:46 | 10180758654625952155369460863056352703735229270865430110392655150109197942160950800296475558810322603722626797293629392818664369467054966050927915487923674 | CO_1018075865462595215536946 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -952.022691 | null | 1.295328 | 3.712931 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:20:59 | 13392051587487559628238083580795295942568327749246103133859499063458251741858282286306216603491929947577494544759365095091253092360518593461520212554579520 | PO_1339205158748755962823808 | null | null | null | [
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| [
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| 2024-01-10T14:18:06 | 10181566531795942866310069862552953939300219795164977681668525551036237820250801691556201821058225141807802465268906178835814805423594911179879541488589138 | CO_1018156653179594286631006 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -898.739909 | null | 3.347751 | 11.736829 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:50 | 4435186243418437925466485120960643890711441029741650983256224754811983623110664200376391633284789348894294655102482618432703764898519911058411790137172939 | PO_4435186243418437925466485 | null | null | null | [
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| [
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| 2024-01-10T14:08:13 | 10182607744875242414808153773918131249038209828890426292509699849378171411717078353354879921771258254489173640179280618845333078384620958455925718871564980 | CO_1018260774487524241480815 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Seung-Jin Kang",
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"Saerom Choi",
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"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -898.362529 | null | 3.126201 | 10.64832 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:50 | 2552730386813004447737849397974186000979035904573000148019826208381597643441541019602818970851086246343061865211976165681897534327017199738192354418143419 | PO_2552730386813004447737849 | null | null | null | [
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| [
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| 2024-01-10T14:16:46 | 10184684157969232398900321252622204205888144038913248451815620118125109927366987027723684670223092373847143219306673314923443050362605388989682055090026624 | CO_1018468415796923239890032 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -946.583862 | null | 1.501278 | 4.183749 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:28:49 | 10105686449080537286107007619797488884537341059355061986388672221121216634437825105408175049398503652807455529248177502570215574688559531405370430530998503 | PO_1010568644908053728610700 | null | null | null | [
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| [
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| 2024-01-10T14:18:27 | 10185354495534392161216846694773053756872485218717602719038500604092485910712949264838369228938977925832815696788608352440735415984265791682371847685769176 | CO_1018535449553439216121684 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -902.978283 | null | 3.383065 | 10.016514 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:32 | 5608823737935215690011396052789768808082589658447445630171179922232694589491259680465469137622073572964340876537830500227302260495547359729642001059617454 | PO_5608823737935215690011396 | null | null | null | [
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| [
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| 2024-01-10T14:08:17 | 10189560762657255343289507490648138677956169832537857846278683344875165435144609765586224106259813999950357540497949098449972188623170041111577258093596660 | CO_1018956076265725534328950 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -903.149959 | null | 3.254727 | 10.399344 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:24 | 1806587006342622738343139328602505876651065985729817622198123880461568340621082806528118196471233207436625789217427414435547151480911103242534561568999920 | PO_1806587006342622738343139 | null | null | null | [
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| [
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| 2024-01-10T14:17:01 | 10192130049461698120473232063870621882551077975617866536256257927527439580098901520035170361691466005661690635773812997867326964005894873628275274616628909 | CO_1019213004946169812047323 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -822.329179 | null | 5.568952 | 16.535685 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:11:51 | 4436416330120983009936986408414434180966058910574666935560894016495390119610431873921606307156825055995758860436714067985457540803417264972722580389657974 | PO_4436416330120983009936986 | null | null | null | [
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| [
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| 2024-01-10T14:08:09 | 1020454467561580649119676752068900300368971969828119235118887556744539118686756743713688292871422597831480567601947811607924956622024761753331271098540229 | CO_1020454467561580649119676 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -939.949598 | null | 1.883898 | 5.589474 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:28:45 | 977512102706520871947224030357658337071624607904848869292246912697255756167442134045990744404376314129448143941909069491995679514277306576835385294159173 | PO_9775121027065208719472240 | null | null | null | [
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| [
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| 2024-01-10T14:08:46 | 10236199351003735410183239141031153596528543061689831166041519543221092943839931879861777185629553893629110527171789572173417839379845158072285285710129977 | CO_1023619935100373541018323 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -946.166864 | null | 1.705665 | 4.24802 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:55:47 | 9887695664047246445919178584849491654851999279567739013174406534354987743284789735470474780478558835305115635047273066711740770515475136082055657702705129 | PO_9887695664047246445919178 | null | null | null | [
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| [
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| 2024-01-10T14:18:30 | 10247532271535766823399584004944479994394945215259202407362632179616425225854556859745618185987222792206862395617121024907833072673399448730145205830688502 | CO_1024753227153576682339958 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -937.894249 | null | 1.297574 | 4.453568 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:26:13 | 8024071249530333860658583806970424410216430962058108713295029597836896413477916539323905163050370097842938056482777405656672798349703337348212136919119701 | PO_8024071249530333860658583 | null | null | null | [
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| [
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| 2024-01-10T14:08:58 | 10249560151233229731198233281293403223815833445522667612706257316252403786642303581250175533384786604989614828739381418138973760248837479513515259896515495 | CO_1024956015123322973119823 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -923.123539 | null | 2.405147 | 6.168039 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:29:45 | 9156768744057304885998484711791523521966082620317975730923543068467724212532151279709397940917521964872046335556666561662358205016434962821221539124633364 | PO_9156768744057304885998484 | null | null | null | [
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| 2024-01-10T14:17:46 | 10252542362700572219117694872514641037850037677983048733938003113305083677182955456806499235338102504750824245489934563302265693967264024145046889111622233 | CO_1025254236270057221911769 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -938.004461 | null | 2.095681 | 5.484468 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:25:39 | 7976373703436392300778763754767380960368919228863195310596203778070717208946974922983632103358374931151699771657260782156910148909219317297953105566798326 | PO_7976373703436392300778763 | null | null | null | [
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| [
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| 2024-01-10T14:08:47 | 10259587411894371067716356002966122998810338733845667007304471804768639951178402910482276920659130739964597786199088060108372188281249938136214582442609970 | CO_1025958741189437106771635 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -894.977122 | null | 3.411282 | 8.648254 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:51:23 | 11594783465373387895815030702892045233994574949248862286322031688447935390010525551907762086832690391152749035646778036282484083541110337657718723207549407 | PO_1159478346537338789581503 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_4850"
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| [
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]
| 2024-01-10T14:08:23 | 10260062315214307755912303786792189625546333124354592470042617578410814866950775302916416783747099411244818415274556387931474996224405260206095819040542114 | CO_1026006231521430775591230 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -906.299171 | null | 2.884865 | 11.18592 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:22 | 12274226763983254252838249041118000848221552900194616095741413272773668872914814512708035570966505060499904509275092862120239561493902408702137009919356335 | PO_1227422676398325425283824 | null | null | null | [
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| [
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| 2024-01-10T14:17:07 | 10274740343557854287883173467818541070094773444534381399045979692457525023947584039501353015269857695532339991799839383077764930459808828905290956201373931 | CO_1027474034355785428788317 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -901.013948 | null | 3.352736 | 9.72884 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:45 | 10503959406567664799319984821316791196650614624034198144037840865856262820981201521296976757647594921611486292571348439391275345761169822497128527285272945 | PO_1050395940656766479931998 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_5186"
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| [
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| 2024-01-10T14:17:12 | 10279733703143166998669062360554520172241287786801848943313934135519413533125075266581492380075257526843525768087830960202586836054122956323072651413674295 | CO_1027973370314316699866906 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -933.001618 | null | 2.258576 | 6.469393 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:11:40 | 5401979241345820884415173685862697076004104710963646527555401032701524576539485879863727153482839216828700065420165422541027660818613293627004346020653546 | PO_5401979241345820884415173 | null | null | null | [
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| [
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| 2024-01-10T14:08:40 | 10281722888232964180486949261755010306488781804765279520789028739848775964368999470241330819481144339394076446856129106222613139725764267939555560090742507 | CO_1028172288823296418048694 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -932.412299 | null | 2.185273 | 6.32698 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:09:33 | 2913488303345905011605803767237111792875236818737564546315738723853267664847658048054088787576761459297301791311169546099972179074734600641142689960201698 | PO_2913488303345905011605803 | null | null | null | [
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| [
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| 2024-01-10T14:08:39 | 10287935438179001229160996223306234206961834834334658004451554689207813416904464607523981277917331894187169709218414657064238577111843291293940798237551980 | CO_1028793543817900122916099 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -897.821318 | null | 3.474469 | 9.468073 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:24:37 | 8329460268559049890650612959227488765848805615819645106031398101647538800855127101095270388048128985255386133871936605796570574514869897468188727949029855 | PO_8329460268559049890650612 | null | null | null | [
"sait_semiconductors__HfO__OOD_4176",
"sait_semiconductors__HfO_raw__OOD__12_2042"
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| [
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| 2024-01-10T14:16:46 | 10289940932148338836102162955698406239638472321552687988691889537524125165932010592285681959934617457011262329915710387053540259687560542295509374175651313 | CO_1028994093214833883610216 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -906.870102 | null | 2.868298 | 9.5403 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:49 | 5613717949390084555164660899649852234954661850564964422467676468088739034174282754416219491100226115053575643012493055797498197669558142607577384626861821 | PO_5613717949390084555164660 | null | null | null | [
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| [
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| 2024-01-10T14:08:18 | 10290523876162027316467238200553907748604737931605395337836922566994243376069865194056324983114959893828307518494905391559068244228310458639177312343757911 | CO_1029052387616202731646723 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -944.503982 | null | 1.821849 | 4.092198 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:09:18 | 3685629027795448883453493188933934137228563753169408343778215256193937644795552323092816578406766037921896771374822497512593456883703027766160752016636676 | PO_3685629027795448883453493 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_11844"
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| [
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| 2024-01-10T14:08:50 | 10292517255309158913590011116777364236818084405344538313801137952422774181606117924430902269674452387725448040377125048808393275247796177453444154617058372 | CO_1029251725530915891359001 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -942.862179 | null | 1.510064 | 4.006853 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:17:48 | 11163942463806399269191087927654938374770154288849436683948322015166179979036429778048704258904950858225968014623828477851791994012563175820640299598010844 | PO_1116394246380639926919108 | null | null | null | [
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| [
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| 2024-01-10T14:18:17 | 10295585565820178787434034942013077579580942716209964063316119069586846469992303384562556764868283607045615071600590239282271958601118512181124490890143477 | CO_1029558556582017878743403 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -943.416021 | null | 1.703588 | 4.459859 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:19:41 | 4372099074494362636192867467688773835063384935962237276494113342521087932144193054833618834280843444753827279357413987305513201840805239533010941805912353 | PO_4372099074494362636192867 | null | null | null | [
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| [
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| 2024-01-10T14:18:18 | 10302947648595284045417936882724563585009019114393270624067323018574261397540982943152060435969169005816715271247142640902717841190021087976936843360162409 | CO_1030294764859528404541793 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -947.950643 | null | 1.594741 | 3.329434 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:20:01 | 11655752422129305355312688234168982522589305901122788340664887032833457001395506332627794566790130722345354602205951354780333551218859008933266441924303850 | PO_1165575242212930535531268 | null | null | null | [
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| [
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| 2024-01-10T14:09:05 | 10306682736301009506509186887314175694892824446752036524418076866654092639780295267769026651391788116995504273036659407747143599084643823924804956445052459 | CO_1030668273630100950650918 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -943.254343 | null | 1.263337 | 3.22678 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:29:49 | 891951942949336704932039873141382569613797218964061339773239029309064231371450833857878464314385512461679409697556372704016485932158945373783108653743436 | PO_8919519429493367049320398 | null | null | null | [
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| [
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| 2024-01-10T14:08:59 | 10307586452187164557498730670948419808655909141219838226692381620400221953822894332221360321075493282054511980805058326823036696023278987761550843351103908 | CO_1030758645218716455749873 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -897.656924 | null | 3.462488 | 9.20109 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:44:37 | 6212514290569057642938605111579579500011469728484458839623802347549621718217946885906084206265190389617739566233034951996960570029743490123445877189024774 | PO_6212514290569057642938605 | null | null | null | [
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| [
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| 2024-01-10T14:08:19 | 10311041722143162635141465195792217593778607563622414893716747252926041764418408387575007969265385613832604560880012803495439439925466661023482225785580560 | CO_1031104172214316263514146 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -893.895758 | null | 3.146416 | 9.473169 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:40 | 171760838111293325792485218163657036262940564677115921431342180526710502211028764229405170061953173355185056344739566500581078581198440267970756019219992 | PO_1717608381112933257924852 | null | null | null | [
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| [
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| 2024-01-10T14:08:12 | 10311308909634276229606240757501784291155681004311583256990054138287218692378868468007753985558869367016192310090682739837516979770889304452067372539146388 | CO_1031130890963427622960624 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -902.653361 | null | 3.380087 | 9.904497 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:04:22 | 13305984617349853938291332833263076550927447589018458624895678685300577822065526827823679390710768696723666583161463130230005976458544294340273712534739894 | PO_1330598461734985393829133 | null | null | null | [
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| [
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| 2024-01-10T14:08:12 | 1031409606071402044702680189477737650969058581325152810384556852725743929030306981670363854563693442952698342879773583044937400711807126781506967589502494 | CO_1031409606071402044702680 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -906.374427 | null | 3.000737 | 10.423919 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:43 | 8007983683989124143709344669415686332324654738178750913512411885238535273670216150433055261183600921546446883684300033210878643213939230778187163061483671 | PO_8007983683989124143709344 | null | null | null | [
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| [
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| 2024-01-10T14:08:26 | 10323029675804366226030708067104221153252900650340092284207852272712959131803919880822649155929179770958453462496687789004418229537897715219560251499553821 | CO_1032302967580436622603070 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -941.189622 | null | 1.496731 | 4.30047 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:26 | 71046073645671300490987926871117543768901708348878568706983802482290852170140919147272407923160931259158167760213214096713702899816978531804479983950348 | PO_7104607364567130049098792 | null | null | null | [
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| [
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| 2024-01-10T14:08:59 | 10324411766195428194972310599887877112679742580514623156211936602010458332836014313798271014268121099733535036906089549521618758466748810059776017829088466 | CO_1032441176619542819497231 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -882.138754 | null | 4.051756 | 12.610349 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:57:27 | 3295724227776468528297625164185553253918825936804762051587299892785866308009502940895648559065999954721333336957079477489272771520908994534282473354760466 | PO_3295724227776468528297625 | null | null | null | [
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| [
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| 2024-01-10T14:16:46 | 1033758987023182248304458817750720906735836220449760773890969054849172698339616406939821365363180637353434289529796009986105140151510482756540168549985597 | CO_1033758987023182248304458 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| 2024-01-10T14:15:03 | 10337882260161569010141087704929557758358628027546183022955027027545698249278795761066998783599647765644425731036271334394239289064978801153207750624939712 | CO_1033788226016156901014108 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -902.863883 | null | 3.365748 | 10.720318 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:26 | 6822963682798046213170454849622880416055011507419409020310051264485319390533152593517932116847323620689380472929064064841084471512433906668002128618689871 | PO_6822963682798046213170454 | null | null | null | [
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| [
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| 2024-01-10T14:16:58 | 10342485380583275027030319389645805506264763300563057085137803834350109273838379171663647112118810017603970803096746522452231305923022046450230651102257100 | CO_1034248538058327502703031 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -903.268206 | null | 2.931051 | 7.663688 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:08:16 | 5638976680744280571503278789342609533688636319999297247435389818377345424043757404708954846289800248410176740082777569686638912503332532616143854799444044 | PO_5638976680744280571503278 | null | null | null | [
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| [
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| 2024-01-10T14:08:20 | 10360762505946168612231800359489803452382173953106577624968580986792490399652733285376883966880702077702387946956924761807935088703517107713299174921633089 | CO_1036076250594616861223180 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -948.703754 | null | 1.472585 | 2.99089 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:38:09 | 2571214841819032860540491354237193911069810928534197522466222749154153092671372535890362317198506976026873644758964170964848502681880586618109104607803397 | PO_2571214841819032860540491 | null | null | null | [
"sait_semiconductors__HfO__OOD_3473",
"sait_semiconductors__HfO_raw__OOD__11_15850"
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| [
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| 2024-01-10T14:09:09 | 10361096884392468928798740969788472554338547646019936585803634593600279693643270715753322538326968240596554817056914764613514795358106859222333612144854971 | CO_1036109688439246892879874 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -899.40739 | null | 3.435175 | 11.275472 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:06:54 | 11793656400338530245531452707060780603858855035386153376525366777385576897064454754670780526601041031270122017042575764623669540700757054081925317017021697 | PO_1179365640033853024553145 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_3179"
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| [
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| 2024-01-10T14:08:16 | 10365861471962811078903937874189964806164058935442049223198981157767676955337189146527865261610778684055041236709994626009375279391312433734019094084239002 | CO_1036586147196281107890393 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -922.889658 | null | 2.73121 | 10.120643 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:46:52 | 4625893534761175569284832582527155598828165898491821417871925046160582359639290585700413485417252350956531723291362148751084480873396661959494347891176076 | PO_4625893534761175569284832 | null | null | null | [
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| [
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| 2024-01-10T14:17:42 | 10372194164481732061307221844893232355727405750755172745761975457551959441917671281995910825327253917579776900183660031762816221322318916392941760494805348 | CO_1037219416448173206130722 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -901.46738 | null | 3.19342 | 7.556301 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:14:30 | 4370609086285679840175514577207122938532997181868732076319036160161443999512897083254090876095201001829286049527125028432791477710280303380120297342886129 | PO_4370609086285679840175514 | null | null | null | [
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| [
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| 2024-01-10T14:16:53 | 10387147212509752551211994783099291041167455424962769104865249401443295213086992158186680661056081220966403915497742411426396157735354721754204080794434197 | CO_1038714721250975255121199 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -903.039203 | null | 3.388452 | 9.268496 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:42 | 6778138206353274678216704788603515945870678089840239526149704121655936537351349026617012673329551423968901121789692810722992240901694796149661638527534732 | PO_6778138206353274678216704 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_3272"
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| [
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| 2024-01-10T14:16:55 | 10393171013007730619629235752807092396518694887901971085415280176739534775960758638068246493630384146021901889366082386867406959368448530012183991021596302 | CO_1039317101300773061962923 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -896.660886 | null | 3.422184 | 8.361449 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:45:35 | 12391581876609855287383793227104189414316786308455887304802864738022285889630277019436112777542397980740336194404995259855288946417580700154580810216233731 | PO_1239158187660985528738379 | null | null | null | [
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| [
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| 2024-01-10T14:08:13 | 10398498258553604578647704957598079684412625118938815599367278972595486057229457115784052381947044127091094702936984950464491063220439660469564297739502366 | CO_1039849825855360457864770 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -900.313399 | null | 3.702943 | 10.979956 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:26:51 | 9186360538763096439490218731680105835413829333412442048654271520290220400194877665025894887329218856608770619902217997157087130165814573708790644194412584 | PO_9186360538763096439490218 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_3578"
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| [
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| 2024-01-10T14:16:57 | 10403814536034700564604909598389037935422449118278468652323982533492483814251429476912429087522219610112075512344821598698629621984062342632643255804957127 | CO_1040381453603470056460490 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -879.583599 | null | 4.327592 | 13.627547 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:14:03 | 1293287187814740491490410644977830758696563432022971399464980875464510913880003009606550007694920127847031240614030968512575272504210233629914814125742723 | PO_1293287187814740491490410 | null | null | null | [
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| [
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| 2024-01-10T14:08:06 | 10406664024651650638986290694082937786179979498757479137285722925561746765252498911986095746282661841468979799222112097651005676901687706756933061790924424 | CO_1040666402465165063898629 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
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| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -902.635387 | null | 3.060608 | 8.784353 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:13:24 | 5774068737074747398697229122675851936370624195178524044600821879248776080985246528892881097469986159896513742876268048791161608988876782488908970521053034 | PO_5774068737074747398697229 | null | null | null | [
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| [
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| 2024-01-10T14:16:57 | 10416006594641602306855787653846393488326826485363527816219410474309574070886711353931028332955183976609182191269922831897206020226581125592826849448650316 | CO_1041600659464160230685578 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -903.013099 | null | 3.209323 | 11.536385 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:29:13 | 656364329183904120715852313082418078407253895741904602967443573952435530323554927236448919432767665701766341291230787413713633766665997716329526035453408 | PO_6563643291839041207158523 | null | null | null | [
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| [
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| 2024-01-10T14:16:53 | 10417983306531602157360738006346447269191772007698664125808536680576877161397911736405795494690087601885344019581263939413539772275002590970487881250735280 | CO_1041798330653160215736073 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -950.363118 | null | 1.245267 | 2.759913 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:15:46 | 804925082149918522612958366945591058076435869101256902312667373227930067074948890303739046285553406549862878650257581466404379748365226232199892523066281 | PO_8049250821499185226129583 | null | null | null | [
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| [
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| 2024-01-10T14:09:06 | 10418969337404337718218636461270809082390060974598224080354903454685446037001155048932575239724912131992672164365371849569905572657865644576397530293280007 | CO_1041896933740433771821863 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -933.459428 | null | 2.428744 | 6.813374 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:55:30 | 12627672804674289657698872527628056445189125851241115156242312662569074654390016582252206764596449013128827614493913580909894396154943332110689125405568278 | PO_1262767280467428965769887 | null | null | null | [
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| [
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| 2024-01-10T14:17:52 | 10424108363282912666903739129538833822812370130478669334440924211333185022367592926876845957762399966302713206146695526375829734443737727109158358336936566 | CO_1042410836328291266690373 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -919.470958 | null | 3.226964 | 11.235138 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:56:23 | 7382234291479623652529151305191114668491350660382632584494635118175574387600838670869246254987909439176057353432773448269355348201884936307548761777969349 | PO_7382234291479623652529151 | null | null | null | [
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| [
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| 2024-01-10T14:17:41 | 10424162260853538811257699434108115090040577016213973313225056921211089595650133747099002626186303485841807295145007571702917072568282790480514800407672560 | CO_1042416226085353881125769 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -941.959549 | null | 1.806491 | 5.697186 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:33:47 | 9595811936738339194791009182225101639428284305490117560265857859332334906072316454956896236569217360264894767776813744293642251694340925406543838349776142 | PO_9595811936738339194791009 | null | null | null | [
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| [
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| 2024-01-10T14:08:48 | 10431143766270753100478232809396812005711583849643068967149237990947402634963842321509413404866181097399016467261063833400113516364222674469721375166383869 | CO_1043114376627075310047823 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -934.062834 | null | 2.560968 | 8.168494 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:55:37 | 12971853707691172091542773874636677166117882619308299724282563201370342980687017797507067070826000351125896349643926418437353881522969369574883920377708415 | PO_1297185370769117209154277 | null | null | null | [
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| [
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| 2024-01-10T14:08:43 | 10437468674762999960814703874928013841911667006903527857671479125600578094919033108240920145763912972780646852635918008271904343005451210337221336794668822 | CO_1043746867476299996081470 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -928.536961 | null | 2.539649 | 6.665061 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:21:55 | 5998006080482016227815712596496690613955521479280087604674794775200643991958955174286729082742106876377343246657678155705530777113184150709455765430547617 | PO_5998006080482016227815712 | null | null | null | [
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| [
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| 2024-01-10T14:17:48 | 10442135637410215535441212825961387510570046122776513294778665843791191086223151461549835175256747854912785958005321517924379761680976256413185533089406737 | CO_1044213563741021553544121 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -897.714262 | null | 3.309978 | 10.380983 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:38:47 | 3277189541883316932662218226639467603173256555042006344843904076710300948403343472567422756267007025094911468471672119032543827851329921308233175874629048 | PO_3277189541883316932662218 | null | null | null | [
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| [
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| 2024-01-10T14:08:14 | 10446456072548305911021230592725531130363314778784176143058929095712738145538778396713079858300745659733877016504244019108758934641032132513612038997983968 | CO_1044645607254830591102123 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| [
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| 2024-01-10T14:08:33 | 1045391061967562664234800445309252006704152606750899312856001568698642900631697365064025555473109768561459478252716749611510991041750139745180329297408684 | CO_1045391061967562664234800 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| null | [
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| true | null | null | -918.351754 | null | 2.795239 | 8.369066 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:59:25 | 1873018751419830423291939567345609126938178073929643380171538172954621338779420073696885187817246449661725937836493744170337470396963971270027742062053193 | PO_1873018751419830423291939 | null | null | null | [
"sait_semiconductors__HfO__OOD_2153",
"sait_semiconductors__HfO_raw__OOD__11_7934"
]
| [
"DS_dixgsms1jm98_0",
"DS_ekrypue10aay_0"
]
| 2024-01-10T14:08:35 | 10456020739228599844560848606723150590401352534693099546313702973810277013988665095544239677449782604931755383335450470807848192144822522561880620497618026 | CO_1045602073922859984456084 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
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| true | null | null | -902.862489 | null | 2.953129 | 13.241464 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:50:17 | 4581301704403938696044810680341782101324619163955540271537361541145070837450121706645115521723475510611756289469849098651787688096683139549627798713278384 | PO_4581301704403938696044810 | null | null | null | [
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| [
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| 2024-01-10T14:17:03 | 10457353604658703978803304210370674551478992180264164466199057887158968469988838424350744478180991847932043736239491980845790675687331290662713488207736524 | CO_1045735360465870397880330 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| true | null | null | -829.587377 | null | 5.714541 | 23.082828 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:32:59 | 6898884401228235626236972874784623428014714327657143518999735887583479973929216739237902755469964748069414839673232093368951069104479171344595144738308107 | PO_6898884401228235626236972 | null | null | null | [
"sait_semiconductors__HfO__OOD_452",
"sait_semiconductors__HfO_raw__OOD__11_1366"
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| [
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| 2024-01-10T14:08:09 | 10461698338260140007150977533683781652704802145655807304369735833944531308228804021584659092464929115897678041663724170588657838374325915161016987964975544 | CO_1046169833826014000715097 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -922.61306 | null | 2.449728 | 6.367167 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:30:53 | 416738248663042620262250807534993076278227727539332769421376858272844062867453878072262286881547121806598719609855964534675258398552473637824749907938317 | PO_4167382486630426202622508 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__12_7514"
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| [
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| 2024-01-10T14:17:40 | 10468928927135679019415874177249720712379339257574062158163857654982448303102804832226055068087649975225594254391204579706604638618155004689629382426267909 | CO_1046892892713567901941587 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -938.335918 | null | 1.126579 | 3.536421 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:25:35 | 11708253221940934252194018068965419279274378855322157707459366368206038961486404925692590661449566578813879414870715634498162337732536578786266766967625753 | PO_1170825322194093425219401 | null | null | null | [
"sait_semiconductors__HfO__OOD_3037",
"sait_semiconductors__HfO_raw__OOD__11_13234"
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| [
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| 2024-01-10T14:08:57 | 10473981993240294681194230417042076469259867783726897505212168256219135753336433569025333228502451453493231675691625214732080633323662311139099666657216396 | CO_1047398199324029468119423 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -821.164029 | null | 5.779356 | 13.758762 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:38:48 | 11332590038804519868333463842009949083497713618388757260313921895188780499021474858713669802235872129318808075191789201285915122237440303833315186265385886 | PO_1133259003880451986833346 | null | null | null | [
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| [
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| 2024-01-10T14:08:08 | 10478366243138362657072617224710170202644642120986677906537072302206700576260053211743164476568712066596890827200353102130565156559588541923153571396826501 | CO_1047836624313836265707261 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -934.067272 | null | 2.245791 | 6.842743 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:23:55 | 3458065943393863000397718805231017242487716789982836680518426950127971887224291618428916505024201588871635060231569199947908403943604792846238960774478183 | PO_3458065943393863000397718 | null | null | null | [
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| [
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| 2024-01-10T14:08:43 | 10480569506254959021785564718334184903280409897027878631757731248641904229927651966118341498659934082443957674245304695781639985836317396295244697952081945 | CO_1048056950625495902178556 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -947.7052 | null | 1.622459 | 3.55906 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:25:38 | 5984119792104742376474352489585086331477093175031221673536089234413237252766164743390405853537738625509547437002158855499802233759948401020800002124856558 | PO_5984119792104742376474352 | null | null | null | [
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"sait_semiconductors__HfO_raw__OOD__11_15886"
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| [
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| 2024-01-10T14:09:09 | 10481513343668417840175048327970027075692428821389955741299370168170259719048042785156180533109483985904916432273572067876731838580393382293696590873352224 | CO_1048151334366841784017504 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -948.063011 | null | 1.556709 | 4.071303 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:28:22 | 4061584851899640583514661375451932754624419489424217581955191393463533419117333663918693023760078194097198706349964893892955648423110167410399808270403364 | PO_4061584851899640583514661 | null | null | null | [
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| [
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| 2024-01-10T14:18:04 | 10486941457313084552657865397144079180427752100361952835894841569252670338128693831647039725822370388175195295400295197510818777915016471604871603365091069 | CO_1048694145731308455265786 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -826.786266 | null | 5.752189 | 16.345255 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:58:26 | 9660605549461310078239089894919953194963590890537933182866672432771818559452946615561474780882912483780540270948274852186812848735634954446502233763961340 | PO_9660605549461310078239089 | null | null | null | [
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| [
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| 2024-01-10T14:08:09 | 10487861444573004104815497010405051778039143008564767352223596423485861334587381630989757787366683197314716668156618163550747884369434275141171609803318589 | CO_1048786144457300410481549 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -946.37128 | null | 1.47425 | 3.425184 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:32:00 | 12080687580901620835757820175424147842330494396500411453927822521148810847239477528416874890819786021820248037145298730538484143645727508415056496389453759 | PO_1208068758090162083575782 | null | null | null | [
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| [
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| 2024-01-10T14:18:23 | 10491567107355542029106443850643923033931881121896255188388206116258668477086893953193012424817250640203578351972185002147768049923264120110949156471658131 | CO_1049156710735554202910644 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
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"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
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| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
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"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -827.573633 | null | 5.437954 | 16.583393 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:16:13 | 11625684358082611329706531925993676743936637385232759488378837818493573217080417902048225250001600913653906793857134209252418572432233137249524355710054474 | PO_1162568435808261132970653 | null | null | null | [
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| [
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| 2024-01-10T14:08:09 | 10493468977609885126558755251301316712715087195938981976901101048077462601675793136592884952248416180588106611337920008671728940869679620104871584887573185 | CO_1049346897760988512655875 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -929.652168 | null | 2.477095 | 5.659624 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:30:05 | 5602090530204893491088859186373043037133169109983195997646868861226403602513494509841914339194027312263147289305160094372960603111532899853024098315285058 | PO_5602090530204893491088859 | null | null | null | [
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| [
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| 2024-01-10T14:17:51 | 10501795895834762758109207364037251720117167120590150500506254327106306732823714617574901087444511781246384491840416083914440994233190411037741228037164765 | CO_1050179589583476275810920 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -816.874982 | null | 5.987288 | 20.017209 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:13 | 1279641531015648796739035909323707083072939335853845638413633825924438121385999162665012976078134894204070299791811993892830360049632288736885776191956585 | PO_1279641531015648796739035 | null | null | null | [
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| [
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| 2024-01-10T14:08:09 | 10504707999988647606767298290930950954608843104391663710743348656179628377684822297385312967154204688495987784886929030319738648892093898212221319165028270 | CO_1050470799998864760676729 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -809.466826 | null | 2.538184 | 12.014602 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:15:01 | 3781922241936205017537842819350176317961325259163553525309212745719021779642573944684163567833304206276006772407775023778634773171687184145239909542602453 | PO_3781922241936205017537842 | null | null | null | [
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| [
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| 2024-01-10T14:08:05 | 10504963874723420661624036727322960858717138684121119712418570000116459583180360802543132268841561202669611065501749539433704429691946113789528910457965169 | CO_1050496387472342066162403 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -916.854338 | null | 2.819451 | 8.862731 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:04:03 | 4064760667179734723347762359678242378671836871453743009181371224605659645945934576906081366911688319854522687652327188105534584942083792006708894343583674 | PO_4064760667179734723347762 | null | null | null | [
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| [
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| 2024-01-10T14:08:36 | 1052942322536950141199378114498970460701232925086276030868077841298139482556806574215708625219916192708086240255754804528722358061967269856942634896397294 | CO_1052942322536950141199378 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -885.787313 | null | 3.536527 | 9.761514 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:15 | 8360347947946480249578910219111540815697483105219995978657562731762644481834125810756557116605664748363028275167240750320211933978672772170974242328126954 | PO_8360347947946480249578910 | null | null | null | [
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| [
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| 2024-01-10T14:08:12 | 10537339351935841971123528997206535161040474986139713787106543345033271599074241577618188840948735206471980848862833792324814751611961722057985177062957048 | CO_1053733935193584197112352 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -914.745937 | null | 3.059035 | 8.90013 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:08 | 5014756148823349635995564822291678079951475957026720696495010239540495764913115031602621400610194106604923425521658933626409714888149555095561148018726511 | PO_5014756148823349635995564 | null | null | null | [
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| [
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| 2024-01-10T14:17:28 | 10549716611932983655772438302643015914385004774889096911397846762590170021413193328441812762573886572850129341102384541429830284607211498864508497432038485 | CO_1054971661193298365577243 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -954.181658 | null | 1.117405 | 3.058297 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:13:37 | 12444558852471795961143864464611635852698197692141259587316303284808891370594822750754170802759386345467171948687739516744259165333081173672338387062420044 | PO_1244455885247179596114386 | null | null | null | [
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| [
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| 2024-01-10T14:18:10 | 10561811820327528618769661446867500113507876992544828217356245752155489256845134311582856945131774045569529138780765528595796680206739910423825162829869570 | CO_1056181182032752861876966 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
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| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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| true | null | null | -822.501859 | null | 5.546171 | 11.883798 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:12:46 | 10497565577985744624316268214806879013419116253946279728393806181334382715259480071364170094446540346795540685060611888635626649829269743492263063873150202 | PO_1049756557798574462431626 | null | null | null | [
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"DS_ekrypue10aay_0"
]
| 2024-01-10T14:08:07 | 10567409867702095260367823620311535168334608168985615272917289974708292853601390330369312893435957356331933753159456871619409788828820845886721339118581332 | CO_1056740986770209526036782 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"Hf",
"O"
]
| 2 | 6,996 | 6,996 | 671,616 | 0 | 6,996 | 0 | 6,996 | 0 | 6,996 | -906.929108 | 1,488.557565 | 0 | 2024-01-10T08:58:42 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.3333333333333333,
0.6666666666666666
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/83a90e9c | 7342145817184999489145453303775336708624902160664780057592957938076539419459206230200861562638254649821935865767497375931704323394718367203259659638800947 | DS_dixgsms1jm98_0 | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
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