Training data used by Group 16 for both phases (structure generation and structure ranking) of the seventh CCDC CSP blind test. These target-specific datasets contain molecular clusters (n-mers) and t
GAP model and training dataset for "Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide". Phys. Rev. Lett. 126, 156002 (2021)
The input files, log files, and scripts used for KSDFT and OFDFT calculations, along with the raw data for generating figures, are included. This data is presented in the paper...
