CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces
Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble --- MD params: temp = 300.0 K / 500.0 K time = 200.0 ps dump time = 10.0 fs step = 0.4 fs SOAP params: species=["H", "C", "O"], periodic=False, rcut=5.0, sigma=0.5, nmax=5, lmax...
Gespeichert in:
1. Verfasser: | |
---|---|
Format: | Dataset |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext bestellen |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble --- MD params: temp = 300.0 K / 500.0 K time = 200.0 ps dump time = 10.0 fs step = 0.4 fs SOAP params: species=["H", "C", "O"], periodic=False, rcut=5.0, sigma=0.5, nmax=5, lmax=5, average="outer" / "inner", crossover=True, dtype="float64", --- SOAP invariants were calculated with DScribe library (https://pypi.org/project/dscribe/1.2.1/) Energies and forces are in eV and eV/Angstrom Filenames are intended to be self-explanatory Dataset is intended to be used for machine learning algorithms tests. |
---|---|
DOI: | 10.5281/zenodo.6469697 |