Datasets:
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PO_1001156167282246473447093 | 10011561672822464734470936312030705184119056748797247491186468355612767908933728301187912560083522586785748527925456647580293248699489500841913345875842593 | 2025-04-16T18:04:40 | DS_e94my2wrh074_0 | 1 | ORCA | GFN2-xTB | -1,343.179782 | [
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End of preview. Expand in Data Studio
Cite this dataset
Maldonado, A. M. mbGDML maldonado 2023. ColabFit, 2023. https://doi.org/10.60732/717087e2
Cite this dataset
Maldonado, A. M. mbGDML maldonado 2023. ColabFit, 2023. https://doi.org/10.60732/717087e2This 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_e94my2wrh074_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
mbGDML maldonado 2023
Description
Configurations of water, acetonitrile and methanol, simulated with ASE and modeled using a variety of software and methods: GAP, SchNet, GDML, ORCA and mbGDML. Forces and potential energy included; metadata includes kinetic energy and velocities.
Dataset authors
Alex M. Maldonado
Publication
https://doi.org/10.26434/chemrxiv-2023-wdd1r
Original data link
https://doi.org/10.5281/zenodo.7112197
License
CC-BY-4.0
Number of unique molecular configurations
24509
Number of atoms
711324
Elements included
C, H, N, O
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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