CH3CH2OCH3 molecule 200 ps MD trajectory with energies and forces

Name: CH3CH2OCH3 molecule 200 ps MD trajectory with energies and forces
Creator: Institute of Chemical Reaction Design and Discovery, Hokkaido University, Japan
Published: 2022-03-07T00:00:00+08:00

Zenodo2022-03-07 更新2026-04-07 收录

分子动力学模拟

机器学习力场

数据链接：

https://zenodo.org/record/6333600 数据链接链接失效反馈

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<br> time = 200.0 ps<br> dump time = 10.0 fs<br> 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.

提供机构：

Institute of Chemical Reaction Design and Discovery, Hokkaido University, Japan

创建时间：

2022-03-07