xxMD -- ColabFit
Collection
Datasets from xxMD -- Pengmei, Shu & Liu, Sci. Data 2024 (https://doi.org/10.1038/s41597-024-03019-3) in ColabFit format • 6 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1000082187756144647421666 | 10000821877561446474216664665645762781554744114564871160636027607755059204990536228433590405636383179714628592950617772602969751618144724835914492586131707 | 2025-04-16T20:47:27 | DS_qvljl3vtdp0f_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.945193 | [
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PO_1000053172112767683348543 | 10000531721127676833485430018229924578382015137138216625652646808613490283014084523886089027461565561843781182673613141323785653566973142732302929313355549 | 2025-04-16T21:52:07 | DS_qvljl3vtdp0f_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.787716 | [
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PO_1000026883488879048417586 | 100002688348887904841758620692081064111793041905858490188520318114230490538972356401248867845230639096920268908832312518418545347149047983474872076696434 | 2025-04-16T17:56:28 | DS_qvljl3vtdp0f_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,603.947645 | [
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End of preview. Expand in Data Studio
Cite this dataset
Pengmei, Z., Shu, Y., and Liu, J. xxMD-CASSCF train. ColabFit, 2023. https://doi.org/10.60732/3fb520e9
Cite this dataset
Pengmei, Z., Shu, Y., and Liu, J. xxMD-CASSCF train. ColabFit, 2023. https://doi.org/10.60732/3fb520e9This 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_qvljl3vtdp0f_0
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Dataset Name
xxMD-CASSCF train
Description
Training dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
Dataset authors
Zihan Pengmei, Yinan Shu, Junyu Liu
Publication
https://doi.org/10.1038/s41597-024-03019-3
Original data link
https://github.com/zpengmei/xxMD
License
CC-BY-4.0
Number of unique molecular configurations
43393
Number of atoms
807456
Elements included
C, H, N, O, S
Properties included
energy, atomic forces
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:
139 MB
Size of the auto-converted Parquet files:
139 MB
Number of rows:
173,564