Al-2024-06-06-hybrid

The current structure dataset comprises 13768 structures. Procedures to generate structures and estimate MLPs are found in A. Seko, J. Appl. Phys. 133, 011101 (2023).

Predictions using Pareto optimal MLPs

These properties are calculated for MLP equilibrium structures obtained by performing local structure optimizations from the DFT equilibrium structures. These DFT equilibrium structures are obtained by optimizing prototype structures that are included in ICSD. As a result, the structure type of the converged structure may sometimes differ from the one shown in the legend.

The other properties predicted using each Pareto optimal MLP are available from column Predictions in the following table.

Pareto optimals (on convex hull)

Name	Time	RMSE	Predictions	Files
polymlp-00002	0.029 / 0.003	15.919 / 0.0998	–	–
polymlp-00004	0.032 / 0.003	15.261 / 0.0992	–	–
polymlp-00002-hybrid-0010	0.083 / 0.005	6.715 / 0.0522	–	–
polymlp-00035	0.125 / 0.014	4.519 / 0.0463	predictions	polymlp.lammps polymlp.in
polymlp-00064	0.158 / 0.016	3.228 / 0.0410	predictions	polymlp.lammps polymlp.in
polymlp-00067	0.188 / 0.017	2.748 / 0.0370	predictions	polymlp.lammps polymlp.in
polymlp-00096	0.234 / 0.022	2.546 / 0.0363	predictions	polymlp.lammps polymlp.in
polymlp-00101	0.258 / 0.022	2.476 / 0.0357	predictions	polymlp.lammps polymlp.in
polymlp-00183	0.413 / 0.032	2.162 / 0.0342	predictions	polymlp.lammps polymlp.in
polymlp-00188	0.438 / 0.034	2.115 / 0.0337	predictions	polymlp.lammps polymlp.in
polymlp-00188-hybrid-0003	0.689 / 0.028	1.828 / 0.0311	predictions	polymlp.lammps polymlp.in
polymlp-00183-hybrid-0011	0.800 / 0.034	1.749 / 0.0307	predictions	polymlp.lammps polymlp.in
polymlp-00189-hybrid-0003	1.532 / 0.060	1.505 / 0.0290	predictions	polymlp.lammps polymlp.in
polymlp-00164-hybrid-0011	3.266 / 0.137	1.233 / 0.0251	predictions	polymlp.lammps polymlp.in
polymlp-00137-hybrid-0010	4.788 / 0.216	1.117 / 0.0253	predictions	polymlp.lammps polymlp.in
polymlp-00165-hybrid-0011	5.383 / 0.263	1.091 / 0.0243	predictions	polymlp.lammps polymlp.in
polymlp-00166-hybrid-0003	8.189 / 0.489	1.013 / 0.0242	predictions	polymlp.lammps polymlp.in
polymlp-00166-hybrid-0011	8.474 / 0.510	1.011 / 0.0239	predictions	polymlp.lammps polymlp.in

Units:

• Time: [ms] (1core/36cores)

• RMSE: [meV/atom]/[eV/ang.]

Column “Time” shows the time required to compute the energy and forces for 1 MD step and 1 atom, which is estimated from 10 runs for a large structure using a workstation with Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz. Note that these MLPs should be carefully used for extreme structures. The MLPs often return meaningless values for them.

• All Pareto optimal MLPs are available here.