Cd-2024-06-05

The current structure dataset comprises 12826 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	20.978 / 0.0541	–	–
polymlp-00001	0.030 / 0.003	17.160 / 0.0597	–	–
polymlp-00035	0.125 / 0.014	3.620 / 0.0197	predictions	polymlp.lammps polymlp.in
polymlp-00038	0.149 / 0.011	3.290 / 0.0182	predictions	polymlp.lammps polymlp.in
polymlp-00067	0.188 / 0.017	2.927 / 0.0160	predictions	polymlp.lammps polymlp.in
polymlp-00072	0.208 / 0.018	2.816 / 0.0158	predictions	polymlp.lammps polymlp.in
polymlp-00151	0.314 / 0.020	2.262 / 0.0157	predictions	polymlp.lammps polymlp.in
polymlp-00154	0.346 / 0.026	2.153 / 0.0146	predictions	polymlp.lammps polymlp.in
polymlp-00159	0.361 / 0.026	2.106 / 0.0144	predictions	polymlp.lammps polymlp.in
polymlp-00188	0.438 / 0.034	1.978 / 0.0128	predictions	polymlp.lammps polymlp.in
polymlp-00275	0.705 / 0.040	1.815 / 0.0134	predictions	polymlp.lammps polymlp.in
polymlp-00135	1.737 / 0.079	1.194 / 0.0117	predictions	polymlp.lammps polymlp.in
polymlp-00136	2.684 / 0.120	1.089 / 0.0106	predictions	polymlp.lammps polymlp.in
polymlp-00223	3.240 / 0.144	1.059 / 0.0112	predictions	polymlp.lammps polymlp.in
polymlp-00165	4.943 / 0.261	1.005 / 0.0095	predictions	polymlp.lammps polymlp.in
polymlp-00253	9.084 / 0.547	0.944 / 0.0095	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.