no code implementations • 26 Jun 2020 • Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4. 2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms.
Chemical Physics
no code implementations • 17 May 2022 • Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes.
