property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1019615142270681781404639
|
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| 2025-04-16T16:30:05
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 103.257568
|
[] |
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| null | null | null | null | null | null | null | null |
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DS_0od3fns1ap8a_0
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VASP
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DFT-PBE
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
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PO_1031229309737116225512192
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| 2025-04-16T16:23:19
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 103.257568
|
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
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PO_1035162749098190045458248
|
10351627490981900454582480564696434141428107158753385654752261758695874778970593789448300183669169601783085258842159619305044444191985077359410410195699863
| 2025-04-16T18:14:17
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 35.904073
|
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CO_5072410543922964187842345
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
|
PO_5603695123527561953672471
|
5603695123527561953672471234906512276697645931727839608836110249489436346498641240634013441072520653928544093533902911059116027845975797493787231759921882
| 2025-04-16T16:28:19
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 103.257568
|
[] |
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| null | null | null | null | null | null | null | null |
CO_9854240564913303280120961
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
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PO_1234560429228330316467009
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| 2025-04-16T16:10:07
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 38.612253
|
[] |
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
|
PO_9121721867787310479649940
|
9121721867787310479649940347364865453080798646586836361864409016139771428213748536350724737390144340489889145920269342967441620772542351371736429034697909
| 2025-04-16T21:21:56
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 103.257568
|
[] |
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| null | null | null | null | null | null | null | null |
CO_1211977304973664667096232
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
|
PO_4082746063204339739584212
|
4082746063204339739584212108074970145010729957438440422360330540311326375000268473982248999466623336029098699232077270691276072128147964298528350412205331
| 2025-04-16T19:49:49
|
DS_0od3fns1ap8a_0
| 1
|
VASP
|
DFT-PBE
| 103.257568
|
[] |
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| null | null | null | null | null | null | null | null |
CO_9697295437628603161348121
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{"input": {"energy-cutoff": {"value": 550, "units": "eV"}, "temperature": {"field": "Temperature"}}, "hash": "3548545595126629998005984397126364668808858985550397053498892163904128008367446985813673375642622902037879546304694855500144812290235844697270621382042150", "id": "MD_3548545595126629998005984"}
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Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. W LML-retrain bulk MD test. ColabFit, 2023. https://doi.org/10.60732/9d48595f
Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. W LML-retrain bulk MD test. ColabFit, 2023. https://doi.org/10.60732/9d48595fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0od3fns1ap8a_0
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Dataset Name
W LML-retrain bulk MD test
Description
Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a linear-in-descriptor machine learning potential that accounts for dislocation-defect interactions in tungsten. Density functional simulations were performed using VASP. The PBE generalised gradient approximation was used to describe effects of electron exchange and correlation together with a projector augmented wave (PAW) basis set with a cut-off energy of 550 eV. Occupancies were smeared with a Methfessel-Paxton scheme of order one with a 0.1 eV smearing width. The Brillouin zone was sampled with a Monkhorst-Pack k-point grid for the 2D cluster simulations periodic along the dislocation line and a single k-point was used for the calculations with 3D spherical QM regions. The values of these parameters were chosen after a series of convergence tests on forces with a tolerance of a few meV/Å.
Dataset authors
Berk Onat, Christoph Ortner, James R. Kermode
Publication
https://doi.org/10.1016/j.actamat.2023.118734
Original data link
https://github.com/marseille-matmol/LML-retrain
License
MIT
Number of unique molecular configurations
8
Number of atoms
1996
Elements included
W
Properties included
energy, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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