Cartesian coordinates of the atoms of all optimized structures, as well as the calculated values of the total electronic energy, enthalpy, Gibbs free energy, and entropy.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Advanced Physical and Chemical Molecular Interactions
Machine Learning in Materials Science
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 27 January 2026
- Document type
- Dataset