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 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...
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| creator | Tsitsvero, Mikhail |
| description | 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. |
| doi_str_mv | 10.5281/zenodo.6469697 |
| format | Dataset |
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Mikhail</creator><general>Zenodo</general><scope>DYCCY</scope><scope>PQ8</scope></search><sort><creationdate>20220419</creationdate><title>CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces</title><author>Tsitsvero, Mikhail</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-d797-4534e402f60278287ab34d4384400e13eb23be876275ed28437c7b7f57f891bb3</frbrgroupid><rsrctype>datasets</rsrctype><prefilter>datasets</prefilter><language>eng</language><creationdate>2022</creationdate><topic>forces, energies, invariant descriptors, molecular dynamics</topic><toplevel>online_resources</toplevel><creatorcontrib>Tsitsvero, Mikhail</creatorcontrib><collection>DataCite (Open Access)</collection><collection>DataCite</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Tsitsvero, Mikhail</au><format>book</format><genre>unknown</genre><ristype>DATA</ristype><title>CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces</title><date>2022-04-19</date><risdate>2022</risdate><abstract>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.</abstract><pub>Zenodo</pub><doi>10.5281/zenodo.6469697</doi><oa>free_for_read</oa></addata></record> |
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| identifier | DOI: 10.5281/zenodo.6469697 |
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| language | eng |
| recordid | cdi_datacite_primary_10_5281_zenodo_6469697 |
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| subjects | forces, energies, invariant descriptors, molecular dynamics |
| title | CH3CH2OCH3 conformer molecule 200 ps MD trajectory with energies and forces |
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