Pd-2024-06-05

The current structure dataset comprises 12614 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	12.225 / 0.0985	–	–
polymlp-00004	0.032 / 0.003	11.662 / 0.0978	–	–
polymlp-00035	0.125 / 0.014	4.851 / 0.0686	predictions	polymlp.lammps polymlp.in
polymlp-00064	0.158 / 0.016	3.718 / 0.0652	predictions	polymlp.lammps polymlp.in
polymlp-00093	0.195 / 0.020	3.360 / 0.0643	predictions	polymlp.lammps polymlp.in
polymlp-00096	0.234 / 0.022	3.085 / 0.0586	predictions	polymlp.lammps polymlp.in
polymlp-00039	0.328 / 0.035	2.653 / 0.0554	predictions	polymlp.lammps polymlp.in
polymlp-00065	0.412 / 0.033	2.313 / 0.0566	predictions	polymlp.lammps polymlp.in
polymlp-00068	0.452 / 0.034	2.220 / 0.0528	predictions	polymlp.lammps polymlp.in
polymlp-00069	0.798 / 0.044	1.907 / 0.0486	predictions	polymlp.lammps polymlp.in
polymlp-00042	0.900 / 0.057	1.838 / 0.0487	predictions	polymlp.lammps polymlp.in
polymlp-00071	1.281 / 0.067	1.690 / 0.0468	predictions	polymlp.lammps polymlp.in
polymlp-00192	2.618 / 0.126	1.495 / 0.0461	predictions	polymlp.lammps polymlp.in
polymlp-00281	7.319 / 0.529	1.385 / 0.0421	predictions	polymlp.lammps polymlp.in
polymlp-00284	9.954 / 0.682	1.337 / 0.0417	predictions	polymlp.lammps polymlp.in
polymlp-00285	12.267 / 0.814	1.314 / 0.0422	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.