Cu-Ag-Au-2024-05-09

Files

• polymlp.lammps

• polymlp.in

Computational conditions and performance

• Number of structures in DFT dataset: 117,478

• Number of data entries in DFT dataset: 29,586,198

• Number of model coefficients: 159,165

• RMSE (energy): 1.44 [meV/atom]

• RMSE (force): 0.0186 [eV/ang.]

• Computational time (1 core): 0.880 [msec/atom/step]

• Computational time (36 cores): 0.088 [msec/atom/step]

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