Dataset

mbGDML_maldonado_2023



Dataset Downloads Coming Soon

Name mbGDML_maldonado_2023
Extended ID mbGDML_maldonado_2023__Maldonado__DS_e94my2wrh074_0
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.
Authors Alex M. Maldonado
DOI 10.60732/717087e2
https://commons.datacite.org/doi.org/10.60732/717087e2
https://doi.datacite.org/dois/10.60732%2F717087e2
https://doi.org/10.60732/717087e2

Cite as: Maldonado, A. M. "mbGDML maldonado 2023." ColabFit, 2023. https://doi.org/10.60732/717087e2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (18.57%)
H (60.76%)
N (5.91%)
O (14.76%)
Number of Configurations 24,543
Number of Atoms 712,134
Links https://doi.org/10.5281/zenodo.7112197
https://doi.org/10.26434/chemrxiv-2023-wdd1r
Configuration Sets by Name mbGDML  — Configurations from the mbGDML set predicted using mbgDML
GAP — Configurations from the mbGDML set predicted using GAP
SchNet — Configurations from the mbGDML set predicted using SchNet
GFN2 — Configurations from the mbGDML set predicted using XTB at GFN2 level of theory
ORCA — Configurations from the mbGDML set predicted using ORCA
Configuration Sets by ID CS_5qkxmtkuwrv4_0
CS_tjmv0thx9ckt_0
CS_s5e17m3qqhc3_0
CS_4o5nvkvf2880_0
CS_3scrgs9ecuz3_0
Calculated Properties
ColabFit ID DS_e94my2wrh074_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.