Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers
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下载链接：
https://zenodo.org/record/6477024
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资源简介：
Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble
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MD params:
temp = 300.0 K / 500.0 K
time = 200.0 ps
dump time = 10.0 fs
step = 0.4 fs
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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.
创建时间：
2022-06-16
