Dataset
mbGDML_maldonado_2023
Download Dataset XYZ file
| Name | mbGDML_maldonado_2023 |
|---|---|
| Extended ID | mbGDML_maldonado_2023_Maldonado__DS_cz3fqphrrlr6_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 |
| Elements |
H (60.76%) O (14.76%) C (18.57%) N (5.91%) |
| Number of Data Objects | 24,543 |
| Number of Configurations | 24,511 |
| Number of Atoms | 711,378 |
| 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_3bkbwj3oqy6b_0 CS_0yuupebfgtct_0 CS_nu705jgkyjqm_0 CS_udywb41yosp3_0 CS_bojf245vdzae_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_cz3fqphrrlr6_0 |
| Files | colabfitspec.json |
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