CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces
收藏NIAID Data Ecosystem2026-03-13 收录
下载链接：
https://zenodo.org/record/6469697
下载链接
链接失效反馈官方服务：
资源简介：
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.
创建时间：
2022-04-20
