BOTnet_ACAC_2022_train_300K_MD ...

500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of config...

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Bibliographic Details
Main Authors: Ilyes Batatia, Batzner, Simon, Kovács, Dávid Péter, Musaelian, Albert, Simm, Gregor N. C., Drautz, Ralf, Ortner, Christoph, Kozinsky, Boris, Csányi, Gábor
Format: Dataset
Language:English
Published: ColabFit 2023
Subjects:
ColabFit
Dataset
AgPd_NPJ_2021
Materials Science
https//id.loc.gov/authorities/subjects/sh85082094.html
Machine Learning
https//id.loc.gov/authorities/subjects/sh85079324.html
Techniques/Computational Techniques/First-principles calculations
Techniques/Computational Techniques/Machine Learning
Techniques/Computational Techniques/Molecular Dynamics
Research Areas/Atomic & molecular structure/Potential energy surfaces
Research Areas/Electronic structure/Interatomic & molecular potentials
Orca
Online Access:https://dx.doi.org/10.60732/e359e8ed
https://materials.colabfit.org/id/DS_8gqwz5bw1pvq_0
Description
Summary:500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. ...

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