Data for "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition"

Data for "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition".

neutron_data.zip --> neutron data in .nxspe form. S(Q,E) calculated using the DAVE software. Includes logbook spreadsheet. 

Training_Data.xyz --> xyz file containing training data used to generate Allegro machine learning forcefield in the paper

nh3_pimd.deploy --> Trained Allegro model to that can be used in LAMMPS and RXMD software a ML forcefield 

POSCAR_UNIT_CELL_AMMONIA --> NH3 unit cell in solid phase in POSCAR format that can be read by the VASP software used to perform the DFT simmulations.