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string | atomic_numbers
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int32 | cell
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list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
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string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | cauchy_stress_volume_normalized
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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
list | configuration_names
list | configuration_dataset_ids
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timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
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int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
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list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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Mo17 | Mo | A | [
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| true | null | null | -174.558701 | null | 2.358661 | 4.746092 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:59:12 | 9582932574644509603329172536225937190436686782619296235766670655402601747664002606606932837701323101022166558091645780035283653765721319308752249237029827 | PO_9582932574644509603329172 | {"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"} | MD_2752402640170085491037779 | null | [
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| 2023-12-01T22:55:06 | 9445533949384192553959645728028689177721311993989790555123305956843248079281131125333797118695290178824583885331845819346291161479089271934267928543483988 | CO_9445533949384192553959645 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
Mo8 | Mo | A | [
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| true | null | null | -74.139023 | null | 0.356306 | 0.400499 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:42:02 | 494260583169463862839926359831883914474973153144798350407657880898187898668685266181672144795708666939006131197381310943686134781657695436421506913778872 | PO_4942605831694638628399263 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| 2023-12-01T22:55:06 | 8813088309106083602999173150131361961390881305907090674966348010221701271892251440657713471032734863845544130036970415437297503842562845623921770262955280 | CO_8813088309106083602999173 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -106.327248 | null | 4.934644 | 11.579096 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:41:48 | 5123752730053511116816956722668920211349224368708622192532459078914915115056512226372144882927497617913962400151344056130984111357547927813496453288826410 | PO_5123752730053511116816956 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 2976082815104924500605185647980378733536123554573849718053823854213816434977695207152580220474346085682137313475175703107703179563647676801190323374836967 | CO_2976082815104924500605185 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -334.425323 | null | 2.168084 | 3.890314 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:17:40 | 537852860280228327444093648476167463628069525753105914050946314195098884370690679010479410077909358485380437809936707004620393254818012186425963339694839 | PO_5378528602802283274440936 | {"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"} | MD_3822345200460885929033732 | null | [
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| 2023-12-01T22:55:06 | 89358904774298667515884384356627225928356808377407126945514887167886193663298295642121329891624423849509926963444705357317251146641016267090686450992161 | CO_8935890477429866751588438 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 4791962878141748737606016476760088007996815645455922865774298143013987165402761140375646161211579476460498745727720362179409867907734822127139713455947584 | CO_4791962878141748737606016 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 1272383509345062690381415196640199039755779128417636478678754395442345991015302280801698509331815400857993997799332249240145522569903860238665539464172617 | CO_1272383509345062690381415 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -336.570282 | null | 0.256717 | 0.520818 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:08 | 3501449262821068684704883393860316887257018481333822063132847365358171447259261575241195512153322589577340002168251055642634409042168128680176271879891484 | PO_3501449262821068684704883 | {"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"} | MD_3822345200460885929033732 | null | [
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| 2023-12-01T22:55:06 | 6876417135006404909916248298845857624628344937079677791119875026967308094306784319397816861305110108965548129165314978589125206506593585474657727998932281 | CO_6876417135006404909916248 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| [
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| 1 | 8 | [
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| true | null | null | -79.260712 | null | 0.619101 | 0.863762 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:13:44 | 9679079126905664952332148795329982369573783513184209985469546315612687889152270502375919553085339979128953253027077651250947144346176575811424698543913830 | PO_9679079126905664952332148 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| [
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| 2023-12-01T22:55:06 | 13163287518794874492151730685501190786891014954949832641303739784051528371923052955047823385445388462424340306387664266019800370616604848680595226428911651 | CO_1316328751879487449215173 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
"Christopher M. Andolina",
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]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 1 | 16 | [
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| true | null | null | 6.949849 | null | 79.150416 | 80.788254 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:39 | 11236545172093015950636613387927536582925643839006377136913135325016494920939690062311544625850662815148162150601676030502079091559847626895930351571755855 | PO_1123654517209301595063661 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| [
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| 2023-12-01T22:55:06 | 1182514870014094355760615045135843219119394720592606305834729770672783687403000217849825061646996355595484786590202122499825852406720937525986869699134531 | CO_1182514870014094355760615 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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]
| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
Mo32 | Mo | A | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 11678632918727612075898265207064799524909638644439688422260803541326919400555553058669839166043305874434217633318092172027844449743222440664172396977494315 | CO_1167863291872761207589826 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 9868799000194079901737752775989757247013800109801389719208322713211124265795992547581624490599715424443893661746187561661779684805495331372220775235996944 | CO_9868799000194079901737752 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -106.00679 | null | 3.75185 | 7.116709 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:37:11 | 7473960312530175276822331871812816237363891460302815252952288965104462697147210542815927396158342005221896077386548021288692432932282679364041009482170562 | PO_7473960312530175276822331 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 6712843140368631703788082391915286532259642269254637013426917548510668688446885465781556246299594642063398448567569560541913345009067796731662640756387853 | CO_6712843140368631703788082 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 8463103656497820340133773990172571924321418670131921443415977242970379020162585057836905717535140168111032368206248021884075325454357931415204263604905997 | CO_8463103656497820340133773 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 13393830390970716402646041143117881690128094616824734357286805388683292814652687605865507503910374369905803618648570567262359442335013746425276350263273088 | CO_1339383039097071640264604 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -339.993378 | null | 0.717489 | 1.490117 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:41 | 1969765317997062665860085395314869974834925503301272609984786508202235378192371027009541524052966556437289985915719893077849401524674538324829941731844486 | PO_1969765317997062665860085 | {"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"} | MD_3822345200460885929033732 | null | [
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| 2023-12-01T22:55:06 | 1474642771195098150267808084623976553889893719374613680979913177574669621557208550620924648085095381409135603721569470155030176338192764829110898775899454 | CO_1474642771195098150267808 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -83.312912 | null | 1.474344 | 2.986652 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:49:00 | 8363032630026698786652083148007989173692378450198705684228274139969806568635878728586976756510069856051058967209324383057154556784635618356323970250739328 | PO_8363032630026698786652083 | {"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"} | MD_1046169666361240662445398 | null | [
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| 2023-12-01T22:55:06 | 10880535540523050221949777984708853379324401911676280905110674035728613578543525577929511916390208650580910740804149141499269700339945481168216444608857145 | CO_1088053554052305022194977 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 1957930196416214759086866123290944531264725768725362837993830867457144323531168057205026816731377685549757531429823919652464985345442391956754276111826551 | CO_1957930196416214759086866 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 3882225017966505433048712019848841447347278235729747359400767371123870923653427950730028877337885809842199302695341195121972575539701474187908827719024695 | CO_3882225017966505433048712 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -127.223244 | null | 1.757753 | 2.132683 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:21:44 | 9402946112777667884819014594958116606123059989547381786366940502254154939384902636443445898875357294611074074587908659598757276587334087837573983286960434 | PO_9402946112777667884819014 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 6976097206820355453075024760157822726177289488565101498649181290952912199708951529754363413576113176382655517884113849538913474910840516390033099528086946 | CO_6976097206820355453075024 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -109.526337 | null | 2.169117 | 6.287683 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:42:29 | 9766330219309519616618967323728443656455133570428076851418853385290542031398404727698357112328495738334602358822147269764498013103497293402064607272985359 | PO_9766330219309519616618967 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 1434388711122458223635646240938114561919592411652940543578342622431437838834764896329124115767279226373945791861500557223399089505565144057778847006585462 | CO_1434388711122458223635646 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -168.328217 | null | 2.208627 | 3.301396 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:04:10 | 23663689733673044857017813895632222829356289790686655487523989722427727485652634058385564114900828566953665390269644386863230502506365483555867771965483 | PO_2366368973367304485701781 | {"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"} | MD_2752402640170085491037779 | null | [
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| 2023-12-01T22:55:06 | 516124159266002829893713186918686321816078675340743418564492770151207419900591255945114622628083093176845989464064938898384093656130809445463969091804823 | CO_5161241592660028298937131 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -78.133781 | null | 1.831919 | 2.470303 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:24:46 | 2527374940152173871508692963298635228835327062049358219727771834297251049741848631016201382790693488879172624838928633437138803486833540817722617591586981 | PO_2527374940152173871508692 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 404370649170889338607793878067397542970270422089684657265142229805932210051149967178080012727943608878299659356911503045271090852313769674621417212826897 | CO_4043706491708893386077938 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -159.812775 | null | 1.061611 | 1.792154 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:10:31 | 2443449440787412023157089708556282244682656004778264973566232288749334757639862660496843054208439447325908688940245653250723202541693301478851935345261686 | PO_2443449440787412023157089 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 3819285867742197962661620509254350948761449714337957846718600263971118532005081865117782241575063474142615069656178682765815481139060587277679460820046543 | CO_3819285867742197962661620 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -67.304398 | null | 2.716039 | 3.976072 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:40:56 | 8308884984549187467929009191973307928139925125254413931501451397362282367642129089483401536515444539643885115774891351919882512743966852294234427959483444 | PO_8308884984549187467929009 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| 2023-12-01T22:55:06 | 6091767625835091313403821175792924829218785173004546217070288314768992491019132219354041492765267685785224099270910689174698141718280496058390796836035451 | CO_6091767625835091313403821 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -173.111969 | null | 2.837654 | 7.368033 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:58:13 | 12864607400482558074646141113585898801444163247492384167259855703402144431208129226423584670160017092752080847663970654214147609511889124573739295465666242 | PO_1286460740048255807464614 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 3221733214412174864075750764668476583307859771153220685438303182796787609548395626117987182161126247747754198567152515053854502970379567267357684262208681 | CO_3221733214412174864075750 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -151.254562 | null | 1.879509 | 3.16536 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:43:20 | 13115392570291775465605748438108401070324332189707389288507858892834847735419566390725175870011087293991804178328316430962467332639129514516163545486640395 | PO_1311539257029177546560574 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 8614859692020657289942031147030790216216695906902257481493410286673872916152040733929272739029427719883207912286639246348137281340248898599604422912482115 | CO_8614859692020657289942031 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -124.778122 | null | 5.435358 | 7.516669 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:01:41 | 4395707553776866318718490180626600355078514863027708668124427822159168956135086477047112218903080329663669487311123261028768015812311499710437103206577481 | PO_4395707553776866318718490 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 4092301189855750715833238076116635973632132835254317355180820978616624435984587910367118833703434092787165676604583918291506595521081352545644263093094899 | CO_4092301189855750715833238 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -10.359582 | null | 61.469907 | 61.589965 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:48:45 | 9309680790790459956366266241018151275919169084702256063713080011319033497353585713415121950239647256207381933242809452294112993079622114557947553127392891 | PO_9309680790790459956366266 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| 2023-12-01T22:55:06 | 1591819551129515602159629698355640819146060820756285461791308424772465263811435700366699955741490961346352483358026054260255102432316513828436333752795292 | CO_1591819551129515602159629 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 7046102555038835173672193011567713678705266173243525924936059123241685266238628517927108055719991964854282609036104749332377736908867230474155158497942776 | CO_7046102555038835173672193 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 4746708514357895186732303152552300416454200291403624898341868555637965135380732195023536016638321824419931221886949816973016947606100207629791137695331709 | CO_4746708514357895186732303 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 8106258779940645796319879195201865544343750843754903898884937534087686424367127253019867877893184810872463374783910475733486961344768171555874215299959943 | CO_8106258779940645796319879 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -83.328247 | null | 1.337312 | 2.040417 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:50:13 | 4010433736483250126829831122880793135299141752675847131237493155610030307169557283364097366979089235713972266538181151117625845625230897389817963281138480 | PO_4010433736483250126829831 | {"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"} | MD_1046169666361240662445398 | null | [
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| 2023-12-01T22:55:06 | 11601700055416475062876491822916322542488603793564538502238554491345687229175328301707872070376670175370073746658281843920884718474690282680193428151506425 | CO_1160170005541647506287649 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -171.969635 | null | 0.544065 | 0.861496 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:58:37 | 5110722180131724140164503128337456380416208316697282669884949407208417821912751891966958742862767858516343295058141458834460183456326748038974543939623679 | PO_5110722180131724140164503 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 2915176469989629101806202953688798451115223503341666850965302217423637824498837308126794419248518323226752164119624118448641588558516523368646254867100842 | CO_2915176469989629101806202 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| true | null | null | -322.812408 | null | 0.548401 | 0.888358 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:33:13 | 10342258053722693235896925893359980051627951903250241766421511972228706149000344735484892662908537986391346544397069319771682082595813029469595004223060448 | PO_1034225805372269323589692 | {"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"} | MD_6966233607090115772682513 | null | [
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| 2023-12-01T22:55:06 | 5627328381039494199670366379487701326805354933495771016636567086187319033612712905792665008807926425491891690377844822365020284457384682068666769436076560 | CO_5627328381039494199670366 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -68.344864 | null | 0.786999 | 1.476193 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:11:44 | 150766862986660211354334464065375602803494135073138494828789465246275301721885238490559741307178378023254591830732488265791441826853775018174676830533846 | PO_1507668629866602113543344 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| [
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| 2023-12-01T22:55:06 | 12588205832248444294656002814077485999837083882306672567238544017297378198283568598212311022791462553552077579816424197901416141711990038522363414933115170 | CO_1258820583224844429465600 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| [
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| true | null | null | -76.614899 | null | 1.048801 | 2.125585 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:42 | 6612455822425439604893031000055610128394358828854862229254320375584514218825834496020140022008803145017780447716458552797815121823317406807230735042723357 | PO_6612455822425439604893031 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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]
| [
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| 2023-12-01T22:55:06 | 4503367208751042350723295685830362837807689395269198262052661775906934391876328265582359488563786694607870642142306947754280475431117973247495021081491380 | CO_4503367208751042350723295 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
Mo8 | Mo | A | [
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| true | null | null | -74.142967 | null | 0.483222 | 0.542924 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:18:08 | 2703424577696266606297003919520301082567692731305699650841350119990352008469390700275977546268302223677458386152935681564198102722829584793635140643699543 | PO_2703424577696266606297003 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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]
| [
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]
| 2023-12-01T22:55:06 | 2876475344701998522934817752607034369861253525697684961897683467438279814341535405437978182609435135007968617855156598133969569793123824761793912558675984 | CO_2876475344701998522934817 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -74.925552 | null | 0.394338 | 0.533612 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:44:24 | 12646026335690654250571056428331368327350771636609077591994508506069532034535974459113673774314364484538441630836195487004552734216455032714813199247105310 | PO_1264602633569065425057105 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 5100954634946822300826748244641197912298923132401071421588812870805042064837846854121490035292635984783415786793490963425942107298767203957125863269073044 | CO_5100954634946822300826748 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -69.426575 | null | 2.03761 | 2.69357 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:54 | 4469483658220294482535940854388569216381019312234277687947979327248829176462962102391337507194798844893704604326358024646937468561896733856025644684088065 | PO_4469483658220294482535940 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 1580613682286526096751091376778867309986117883407549032858252464703932293114778406361932077249713303013569465099388181407616852794639523923784992289614786 | CO_1580613682286526096751091 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 10806332331014427252896913249769151033220264384992415256335115679090843724220360127775332601113796506677428122327949977878130961534550031365272826034048469 | CO_1080633233101442725289691 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| true | null | null | -104.641846 | null | 5.165649 | 14.275062 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:21:39 | 7594871400374938150757491836198573202160319162927963753439810461033694753884255241334518435603388983396889853160667018423848338982689704916496332256956249 | PO_7594871400374938150757491 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 3227881606703114789959368456049874535407839471293031841661715629913722287138380962820089238489634860417534471692307463269179057141781028652075953183933173 | CO_3227881606703114789959368 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -39.959896 | null | 22.619524 | 22.666309 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:20:47 | 11911481767300164135180314070688075625665902111719404310775061223999607502276603563440611837030023508499978531527682711265549927618053282490090011928860486 | PO_1191148176730016413518031 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| 2023-12-01T22:55:06 | 4696117004463370643702035489148852094383155586877389920092266021054163648864255257731069483248846581969880852169108029500569989820242689749127203520067518 | CO_4696117004463370643702035 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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]
| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
Mo8 | Mo | A | [
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| [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -71.206749 | null | 1.845722 | 2.598769 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:23 | 8658513969551268748906858343105875231638600279478642902818781551954892545160110475190742948409063264511046659271284232124551404504479541792705014162088908 | PO_8658513969551268748906858 | {"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"} | MD_1046169666361240662445398 | null | [
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| 2023-12-01T22:55:06 | 2147267509540830342123855895472331159616315750606207793695361916944369510246382787055206626001853662532495529432554164894735379397165392825908550821481398 | CO_2147267509540830342123855 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -76.268303 | null | 1.282426 | 2.104488 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:59:31 | 7065162240213703489844582551786345584958618587103045301633537466440415168674716171588084699550377881854699087319720229523927822626504346693485293976297052 | PO_7065162240213703489844582 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 3209553680587120365601934391554846019743545155934946861558701258188464013591472620634048084845165186664976592513533886715562770382255888541428029508744003 | CO_3209553680587120365601934 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 4339876167957189903020772182352421292117455084058212298508487843762985506185140322568845682533570617802266606612279303905097679540944260785216919137991062 | CO_4339876167957189903020772 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 2727372783062236283890798148024074643948094801476184222826838834626948539631809263767784200383985877971865113758002124466883737789217457198395759262971502 | CO_2727372783062236283890798 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -109.311684 | null | 2.523648 | 6.190977 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:39:25 | 13051284540441050984187659942973352418328021799485173604985883830785782753273555115296594743641471656553935890667449082676417385073161655369089865762807257 | PO_1305128454044105098418765 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 11569826415122998762613956392862446531272643429619316344531504689890334498546733857215771013262609616152700324382216897815896381675932026772559047144444043 | CO_1156982641512299876261395 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 1 | 8 | [
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| true | null | null | -83.378578 | null | 0.743816 | 1.48856 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:50:48 | 8225952835896546468121779507962386756954791197971507683027908824195372862563352620786659200177680540383853921008963201527136546437999442171525352513398873 | PO_8225952835896546468121779 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 8161609081651891575003301934609964075524504264384944979662244721495355579545273498219257510611831510381577444878480510896887218592940468932439993215096377 | CO_8161609081651891575003301 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -81.120552 | null | 1.817039 | 2.878116 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:25:36 | 10072825625464143394876530666772559294751319671769262740784337424666577687000780386265108739455271080210863311858495535640896260610962655506006920092392502 | PO_1007282562546414339487653 | {"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"} | MD_1546279540348808226191426 | null | [
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| 2023-12-01T22:55:06 | 9159725390698875715660756723100894838230955593623816337385104371133823897750253778540626309622857616015250317449705139124050199654236932570691946467077854 | CO_9159725390698875715660756 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -110.20829 | null | 1.83534 | 5.598308 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:03:04 | 6090743278708898835034562414216617570697520173325076041846120887983139068069042682570318262170007815486748211770017857573962025578990103575546439007811872 | PO_6090743278708898835034562 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 11955362085136018706280221311392035485510026029503801429437431049524833744887921421505191481643903490628876198825438389629683499057545097642581813319882693 | CO_1195536208513601870628022 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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]
| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
Mo16 | Mo | A | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -171.950653 | null | 0.619803 | 0.894243 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:55:19 | 8614770915817978555221572728097082475359603745246882871972164975692770796243570238887207570043540724142971773424333651205158602378223430014747574289457014 | PO_8614770915817978555221572 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 5541132101097080318644475577935904504735968136041803675540396409995753589896280411176578191021618719783286645758975737392198222639127279464426779521347652 | CO_5541132101097080318644475 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -156.441437 | null | 2.060971 | 3.491912 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:45 | 3692323292143773879464741666276903387633841589728590282262581039202018332180439596793377229628226628964780572329752980725616864007423065659636367075881505 | PO_3692323292143773879464741 | {"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"} | MD_2752402640170085491037779 | null | [
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| 2023-12-01T22:55:06 | 4278600267004035914305760573424741972392906779526080739768590183303924131405302774792230227645682365481859359164908778383979922047329278233872582164608784 | CO_4278600267004035914305760 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -155.912048 | null | 2.447279 | 3.472278 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:55:57 | 1781748568984012592629709953536751273997617438184556799836440338996125798595957716024413182095684929925860282901152662281522833971388321702697397284456251 | PO_1781748568984012592629709 | {"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"} | MD_2752402640170085491037779 | null | [
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| 2023-12-01T22:55:06 | 9660445191131709562147986267179998289986515757412057050606769127301184156508064401003221911352335471396755341104622263385193311963627771893732744559536990 | CO_9660445191131709562147986 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -110.121208 | null | 1.666678 | 3.766869 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:40:09 | 11933226499339289042537971832428331776145545395756465578719194803340505128857562335930832547883348238071001431895702117718503301859350606093553711149571029 | PO_1193322649933928904253797 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 11888163040461810923505352473421616808190330475675327398068863011966476417474602178128494977372167100576863624107942101167928385480707482328739173596472052 | CO_1188816304046181092350535 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -79.244263 | null | 0.678453 | 0.678467 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:43:55 | 12260159402529530185242328372390063486354496435638792228248005233648422738010655745943053757892203454690520990265835262938555369065612661047877783115765414 | PO_1226015940252953018524232 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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| 2023-12-01T22:55:06 | 4805026809759018098714178761599611929063843654367483476481823817163162094922215831529203263885173751168768349951412399586738043264679014756097085401573566 | CO_4805026809759018098714178 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 2023-12-01T22:55:06 | 13266046592980782718134539576086553970867019736510673239416848255882950826044974108395233443648358362842478422531141198610658680341150488491671831751856169 | CO_1326604659298078271813453 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| 2023-12-01T22:55:06 | 1232014641153244106320645567815967518618088982488152335894999640623334686878240100443940068699029640061645410328791752991556425704786676021863684869502636 | CO_1232014641153244106320645 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 669833259728290588088889817819412671974224563108645940839988987934217784004309879765758694604000107662831097163374976072868484639195343948902831319223257 | CO_6698332597282905880888898 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -329.185791 | null | 1.147278 | 2.482656 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:08:33 | 5975892429165234932336356159933237163051125599806468034908085791388419937494929000642305900527613588699811009939276672635289968369754554500183759038584696 | PO_5975892429165234932336356 | {"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"} | MD_6966233607090115772682513 | null | [
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| 2023-12-01T22:55:06 | 735110745731481450542364386922933319279809044709191126683243827163326126228701620661948952587206379500561445599990423621095838873589273922723499379863122 | CO_7351107457314814505423643 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| true | null | null | -160.475388 | null | 0.83901 | 1.823152 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:11 | 12777606359984392173745064617189724357437477678565027115872837556983289536355077815007721586947959741280369857249822499766647377625477732708519535698996632 | PO_1277760635998439217374506 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 2568778914774480209473276787593647173135147911122236746153818794168445400159107048179668209834401267548665137106426616047653037897215970455201974596723692 | CO_2568778914774480209473276 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| 2023-12-01T22:55:06 | 10640787581236976449108651326150726810150461984455620614970893056411639629407564738881173785714013962285439923531104406817882836929152735733471362440926980 | CO_1064078758123697644910865 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| true | null | null | -329.055847 | null | 1.815348 | 3.410476 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:01:47 | 12969429733733848060816369283037139195738013488003838797867210476079527228667920993574226350671017124409850794043407430902394219071274330652696882713207944 | PO_1296942973373384806081636 | {"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"} | MD_3822345200460885929033732 | null | [
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| 2023-12-01T22:55:06 | 124752700229356551308881638581814853569821585278330446909381035810214378721072713403437323028371903896933391261792920873396253573244268231472282639522914 | CO_1247527002293565513088816 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -166.591385 | null | 2.550763 | 4.963305 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:25:00 | 3745937064624896344420558122422504341410309211701569158690885327001850335942641124591415162078815557081108410552175664155048172298155061146291149616821949 | PO_3745937064624896344420558 | {"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"} | MD_2752402640170085491037779 | null | [
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| 2023-12-01T22:55:06 | 3890760937236234167952528728428871472072987172777681432511338988924998045363571680272310568624890856533898292614383702654678905540651556615176471610632739 | CO_3890760937236234167952528 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| 2023-12-01T22:55:06 | 11600820578533505816044088089367939505124354613404524768595467096963576755893857473225563208371563417928289422539339709400919840986870107476045183946386890 | CO_1160082057853350581604408 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -95.216454 | null | 14.05486 | 14.259769 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:12:54 | 9819024095806138440628429753620682539621656300553152319100114109195532385313362026953481322749803976023857212000189138519436734051765064953944156712800179 | PO_9819024095806138440628429 | {"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"} | MD_1218455025909496628366994 | null | [
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| 2023-12-01T22:55:06 | 7033212896324340526850700056574310689159564122497098668054023299261667987901158654061140128581346115928645381314049512607533171755130706585630279742016963 | CO_7033212896324340526850700 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
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| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
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| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
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| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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| true | null | null | -74.146904 | null | 0.448757 | 0.728623 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:38 | 1114393211376481048672289078122658082661915019919085041066614093344859457543700033040945543164231043399853438015510749798521615254108653020407105102938753 | PO_1114393211376481048672289 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
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"DS_bjkftn0ug9r3_0"
]
| 2023-12-01T22:55:06 | 7420010127450342722030252655373313147054974264164737749700875116865654153184132718909696315010443111222160647332436093580919494941187474221620506873388936 | CO_7420010127450342722030252 | 23-Single-Element-DNPs_RSCDD_2023-Mo | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Mo"
]
| 1 | 3,718 | 3,718 | 66,612 | 0 | 3,718 | 0 | 3,718 | 0 | 3,718 | -164.280905 | 10,531.926849 | 0 | 2023-12-01T17:55:15 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/b6ece7fd | 4341916650885590357937254568610900649722899683832719330248013647339970982516281455657803549901939464595696190490245681971031959657284286710420285902088266 | DS_bjkftn0ug9r3_0 | 23-Single-Element-DNPs_RSCDD_2023-Mo__Andolina-Saidi__DS_bjkftn0ug9r3_0 |
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