Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
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string | multiplicity
int32 | software
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string | adsorption_energy
float64 | atomic_forces
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float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
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string | property_object_id
string | configuration_metadata
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string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
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string | dataset_name
string | dataset_authors
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| null | [
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| true | null | null | -904.367376 | null | 3.121099 | 10.250133 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:11:43 | 12386596922752517970333607264941796420625631581779462084229890081721306779758953406264885113642571918727033352799855179304464539493653373065792355678467140 | PO_1238659692275251797033360 | null | null | null | [
"sait_semiconductors__HfO__Validset_851",
"sait_semiconductors__HfO_raw__Crystal__3_4493"
]
| [
"DS_89w2iq8fw7qi_0",
"DS_ekrypue10aay_0"
]
| 2024-01-10T14:08:05 | 10029577363355466122257288513035457870853754492259041439092053121084620222344075700112422167628664737903072667851479985184839738872873495234398642655557446 | CO_1002957736335546612225728 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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| true | null | null | -949.814063 | null | 1.497311 | 4.294888 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:53:47 | 6525953904642988807494757407320875636512880917798805238968127027965979196357035653801604635946500834184455846841934587792284407098173060170285921298360943 | PO_6525953904642988807494757 | null | null | null | [
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| [
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| 2024-01-10T14:12:41 | 1003165523562736085005650042710641304447110175224844755146300355223820355171298061195142271667262956574663688186782591874290677278890847047200637245601142 | CO_1003165523562736085005650 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -942.902161 | null | 1.76225 | 4.491939 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:15:00 | 5754796997540382233838670706904338154759939418932347322970470803108312494625196013021472797198805628059024031376051863308495368427432514375766676225091216 | PO_5754796997540382233838670 | null | null | null | [
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| [
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| 2024-01-10T14:08:30 | 1004498687123762917971675866655016260935114647582227244157731989589382731157096453201932330304617559150595335591053055732395642170544684193808207189302970 | CO_1004498687123762917971675 | SAIT_semiconductors_ACS_2023_HfO_validation | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -904.399912 | null | 2.812993 | 6.040812 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:34:50 | 11095242833232782054581280135349599123355471433024086719479627047799568283763886933546359201329692019227552932919825276005862887125513950393711227533969832 | PO_1109524283323278205458128 | null | null | null | [
"sait_semiconductors__HfO__Validset_1896",
"sait_semiconductors__HfO_raw__Random__6_4256"
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| [
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| 2024-01-10T14:14:46 | 10048306912708182005859029908868644066977078953016999705380884758292024730070828134819308261950725144360927291939559767415959484131776127631132400376734004 | CO_1004830691270818200585902 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -894.415748 | null | 4.08514 | 8.634179 | {"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 | 8132708561946494092677913665966532528222416780035210578429927840143272631686961693303342049672295453466852334728097836169503633567506051538409696641463327 | PO_8132708561946494092677913 | null | null | null | [
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| [
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| 2024-01-10T14:08:55 | 1005171645155659177270191454860156874871514976288502235623518317622893360490021580231682985590621476716587926600673864447987973166765733889673605638871533 | CO_1005171645155659177270191 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -915.760713 | null | 2.824598 | 9.419452 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:55:02 | 2324493763705192950409464083027368300835389488122491053637611029005496350783307208368897554410460238420174146455397054066571774398211429848329103039733628 | PO_2324493763705192950409464 | null | null | null | [
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| [
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| 2024-01-10T14:12:18 | 10058930293403648789790492675798866520971698316830984298122632281721675790112436438630959133979951060396462245688866694346959826894578334319430783881633683 | CO_1005893029340364878979049 | SAIT_semiconductors_ACS_2023_HfO_validation | [
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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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| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -953.103709 | null | 1.057836 | 2.569433 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:31:09 | 2589535499678290466386130325019881052594742979453883356752416308341312892340424381018626545511051177796022995256469063578799570123601601716531798411926592 | PO_2589535499678290466386130 | null | null | null | [
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| [
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| 2024-01-10T14:08:38 | 10060660780816494639184890201384237843446987901785585676433474584954163984492938865223317769484045863387969879027235449491177660158951003526524910628854148 | CO_1006066078081649463918489 | SAIT_semiconductors_ACS_2023_HfO_validation | [
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"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -808.346341 | null | 5.406887 | 12.963377 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:12 | 12844086221681159526931103028684729834751511805706370650000390651510026184775342396092777558208084346033563428773380640620008871712969877181099328881280825 | PO_1284408622168115952693110 | null | null | null | [
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| [
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| 2024-01-10T14:13:00 | 10074484050177776440634447527457218894391672783684411212234553584150960765761244524517840971905784814123621238354870498469886310304777342806641893111457754 | CO_1007448405017777644063444 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -950.16008 | null | 1.619869 | 4.982002 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:01:34 | 4582141735742336581203614191696362364308832541931444595297153338406479153218686622817299405875870180610788355171497283109056816713788408184046060363054690 | PO_4582141735742336581203614 | null | null | null | [
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| [
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| 2024-01-10T14:12:42 | 10078722469320720463463316819380795464415821825508683468600130474252230384978254084294574080180528054788905670498009943405916382225120829275804579046420592 | CO_1007872246932072046346331 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"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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| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -895.633716 | null | 3.40282 | 9.211162 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:13:18 | 5686715093574648426012213414077701376853686574418351536218361624426910906875266281517831330776551926564863213910453917886601931557382437912099615477166446 | PO_5686715093574648426012213 | null | null | null | [
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| [
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| 2024-01-10T14:11:43 | 10092138618930052639475104826660240435851619927428481303474370209940597436019296867190553806050664808647768649115877964884543715793295942516228319271731198 | CO_1009213861893005263947510 | SAIT_semiconductors_ACS_2023_HfO_validation | [
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| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -880.502887 | null | 3.92515 | 12.421672 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:26:59 | 12627074369536885699950510771142608077202103466147110301025381356742083239521622527115311563216474940410221776773835383284373063626542703688177988461714325 | PO_1262707436953688569995051 | null | null | null | [
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| [
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| 2024-01-10T14:11:33 | 10092619761114593724138995741775663772124881867985135482345760672088401696335483548009995858797427758715304300803298526595231877580112759404100020782945762 | CO_1009261976111459372413899 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -908.665252 | null | 2.951916 | 8.224081 | {"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 | 12266561367512434411137691137543621807312590441781741493339316481035968710673657002280394535035814450036462928533544701841242213492422951935596718492306599 | PO_1226656136751243441113769 | null | null | null | [
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| [
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| 2024-01-10T14:14:08 | 10094779144851153805278468354150773263008088722911193458294075161267712266744226383037849251913649140695568071646360374138619636061463638270400383302481245 | CO_1009477914485115380527846 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -912.734703 | null | 1.770693 | 5.905176 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:00:34 | 3577101281595610746827495966902532208545581706460361762135044461923337897625674219008545853547289963387849481329172264926216141137946728198982065450559689 | PO_3577101281595610746827495 | null | null | null | [
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| [
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| 2024-01-10T14:08:39 | 10098080412615082182329492146987039311909450954676495488461181360523083629945481823115848172365444839364486993671803692099408899010689828154469211847306511 | CO_1009808041261508218232949 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -900.309438 | null | 3.372011 | 9.393683 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:09:41 | 122013559988902758456304209042572600825696507549847722601577869614098700930979064684770172689201656144610024177841003074682270253168614960659074515882259 | PO_1220135599889027584563042 | null | null | null | [
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| [
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| 2024-01-10T14:10:20 | 10102515282235128665180861069543388899676087148326117742670471659799278954315003948596148335169586011580088147128308311299478197366559276634285606253899316 | CO_1010251528223512866518086 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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| true | null | null | -940.659371 | null | 2.01994 | 5.275054 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:55:28 | 842833604609150142595924487310166316010397469966673617368979766144104953107736093146679917502480279650957604601442139043016294579907102153522722727729554 | PO_8428336046091501425959244 | null | null | null | [
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| [
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| 2024-01-10T14:08:30 | 1010682530261380129155267433328655807980005777721296592272829832784117728217206902930746955692647076726940341961290319623856304662774471662219856583394272 | CO_1010682530261380129155267 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
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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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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0.73265045,
-1.96298261
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[
0.7619149,
0.44742308,
-0.70957628
],
[
0.16739357,
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0.82321422
],
[
0.72668046,
0.34578283,
0.85194934
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[
0.66466368,
0.87621189,
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[
0.16670439,
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[
-0.27700347,
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[
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[
1.11666301,
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[
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0.7514514,
-2.19825671
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[
2.07059072,
-0.77818967,
1.6700804
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[
-0.15664698,
-1.7612882,
0.76583512
],
[
0.13787457,
0.28836873,
0.2205202
],
[
-0.0894151,
-0.13089392,
0.43490241
],
[
0.3934127,
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],
[
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0.14605708
],
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0.34366411,
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],
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-1.15009144,
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0.17870363
],
[
-0.10218548,
0.63424972,
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],
[
1.5551408,
-1.50899602,
-0.04626035
],
[
-1.30686292,
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]
]
| null | [
[
-0.18904986780968014,
0.006329964136498278,
0.004222614006576821
],
[
0.006329964136498278,
-0.1681021977436659,
-0.0034290877289525857
],
[
0.004222614006576821,
-0.0034290877289525857,
-0.16150741891414822
]
]
| true | null | null | -939.939349 | null | 1.53857 | 4.298798 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:14:02 | 3597580118013803344794589927725656752035033925125093631390016536044896476806436496446613823958457660703451406906678923189605794181649054818455000911989951 | PO_3597580118013803344794589 | null | null | null | [
"sait_semiconductors__HfO__Validset_1743",
"sait_semiconductors__HfO_raw__Crystal__5_15292"
]
| [
"DS_89w2iq8fw7qi_0",
"DS_ekrypue10aay_0"
]
| 2024-01-10T14:12:54 | 10110494544619409774514411074602874304382781025548806363067436122006785790999243082667560120501667633926927486634118739593815104287597407810283689248137031 | CO_1011049454461940977451441 | SAIT_semiconductors_ACS_2023_HfO_validation | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Validation 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 | 3,510 | 3,510 | 336,960 | 0 | 3,510 | 0 | 3,510 | 0 | 3,510 | -907.526132 | 1,506.351409 | 0 | 2024-01-10T09:03:46 | [
[
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/bde379de | 6820615464347253187935476674820133646965635494176398858243161495547321130065809597786964772769113607035431893893740132370711847286370311084591350334231680 | DS_89w2iq8fw7qi_0 | SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0 |
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Dataset
SAIT semiconductors ACS 2023 HfO validation
Description
Validation 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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim
Publication
https://openreview.net/forum?id=hr9Bd1A9Un
Original data link
https://github.com/SAITPublic/MLFF-Framework
License
CC-BY-4.0
Number of unique molecular configurations
3510
Number of atoms
336960
Elements included
Hf, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 HfO validation. ColabFit, 2024. https://doi.org/10.60732/bde379de
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