CH3CH2OCH3 molecule 200 ps MD trajectory with energies and forces
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下载链接：
https://zenodo.org/record/6333600
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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
temp = 300.0 K
time = 200.0 ps
dump time = 10.0 fs
step = 0.4 fs
Dataset is intended to be used for machine learning algorithms tests.
创建时间：
2022-04-15
