CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces

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.