Dataset
mbGDML_maldonado_2023
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| 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 |
mbGDMLÂ — 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_3scrgs9ecuz3_0 CS_4o5nvkvf2880_0 CS_5qkxmtkuwrv4_0 CS_s5e17m3qqhc3_0 CS_tjmv0thx9ckt_0 |
| Calculated Properties | |
| ColabFit ID | DS_e94my2wrh074_0 |
| Files | colabfitspec.json |
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