MgO-2024-05-09-sscha

Files

• polymlp.lammps

• polymlp.in

Computational conditions and performance

• Number of structures in DFT dataset: 1000

• Number of model coefficients: 1899

• RMSE (energy): 0.233 [meV/atom]

• RMSE (force): 0.0157 [eV/ang.]

Procedures to generate structures and estimate MLPs are found in A. Seko, J. Appl. Phys. 133, 011101 (2023).