Published March 23, 2024
| Version v2
Dataset
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Data for "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition"
Creators
-
1.
Stanford University
- 2. Department of Mechanical Engineering Texas A&M, 400 Bizzell St, College Station, TX 77843, USA
- 3. Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge TN, 37831, USA
- 4. Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, USA
Description
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.