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property_id
string | property_hash
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int32 | software
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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
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DS_e94my2wrh074_0
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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.
https://materials.colabfit.org
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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