CH3CH2OCH3 molecule 200 ps MD trajectory with energies and forces
收藏NIAID Data Ecosystem2026-03-13 收录
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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
