GAP model and training dataset for "Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide". Phys. Rev. Lett. 126, 156002 (2021)
The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting e
This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Programmable Selective Acylation of Saccharide
