Published April 22, 2022
| Version 22.06.16
Dataset
Open
Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers
Authors/Creators
- 1. Institute of Chemical Reaction Design and Discovery, Hokkaido University, Japan
Description
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.
Files
Files
(198.2 MB)
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md5:03bc0841b43e3af4b52c7c7682fd069e
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md5:5bbde8e2d48c14598b9e3fb8d9287bbd
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md5:75edb94c05faedc1bd856756ca3199ea
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md5:f396ebc225f58d86d04de78f6d314e53
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581 Bytes | Download |