mbGDML_maldonado_2023 ...
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. ...
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Format: | Dataset |
Language: | English |
Published: |
ColabFit
2023
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Online Access: | https://dx.doi.org/10.60732/717087e2 https://materials.colabfit.org/id/DS_e94my2wrh074_0 |
Summary: | 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. ... |
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