Data and scripts for "Displacive quantum critical point in superconducting hydrides: The case of H3S"

The datasets support the paper "Displacive quantum critical point in superconducting hydrides: The case of H3S" The files contain Final MACE machine learning interatomic potential used for all simulations (MACE.model) The training set (total_train.xyz, total_test.xyz) and the script (mace_run_train) used to generate the MLIP Input files to run NVT-PIMD simulations with I-PI (input.xml, submit_nvt.sh, h3s.xyz)