Garden's Almanac of Matter Models

molecules

MD17 (revised: rMD17)

Chmiela, Tkatchenko et al. · 2017

Constitution

Full nameMD17 (revised: rMD17)
CuratorChmiela, Tkatchenko et al.
Size~3.6M MD frames across 10 small organic molecules
DFT levelPBE+TS / CCSD(T) for select molecules
Released2017
LicenseCC-BY 4.0
DOIhttps://doi.org/10.1126/sciadv.1603015
Primary paperChmiela et al., Machine learning of accurate energy-conserving molecular force fields, Sci. Adv. (2017). Revised: Christensen & von Lilienfeld (2020).