JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
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_1001733278025284918225197 | 10017332780252849182251973439952884379878894627135510784830413752686350812021439205604812771603674461057777280088151535347132807371388929063395077691096815 | 2025-04-16T17:07:03 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -54.300767 | [
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PO_1000566834708378078040495 | 10005668347083780780404950309484168357414686035086079189323629709043439629461515696863846144736905374032850282692979741774837375580398216979522300285674815 | 2025-04-16T16:54:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -585.471199 | [
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PO_1002541260854003313768594 | 10025412608540033137685944730901844044258482813884871820238308418333078234669211012475862763120239237828265088127917005563507582730294258524867418723119507 | 2025-04-16T16:22:12 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -558.043364 | [
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PO_4928454609995454290572853 | 4928454609995454290572853203838059635384672488742570627343796130216845367830305254668299833229257265355815712408859914807387352132510846422851096162690082 | 2025-04-16T18:22:38 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -582.55898 | [
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End of preview. Expand in Data Studio
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. JARVIS mlearn. ColabFit, 2023. https://doi.org/10.60732/f3f6ad68
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. JARVIS mlearn. ColabFit, 2023. https://doi.org/10.60732/f3f6ad68This 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_g9sra4y8efji_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS mlearn
Description
The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Organic Materials Database (OMDB): a dataset of 12,500 crystal materials for the purpose of training models for the prediction of properties for complex and lattice-periodic organic crystals with large numbers of atoms per unit cell. Dataset covers 69 space groups, 65 elements; averages 82 atoms per unit cell. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.jpca.9b08723
Original data link
https://figshare.com/ndownloader/files/40424156
License
CC-BY-4.0
Number of unique molecular configurations
1566
Number of atoms
115742
Elements included
Cu, Ge, Li, Mo, Ni, Si
Properties included
energy, atomic forces, 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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Size of downloaded dataset files:
5.17 MB
Size of the auto-converted Parquet files:
5.17 MB
Number of rows:
3,146