Cr-2024-06-06-hybrid

The current structure dataset comprises 12241 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.

Cr-2024-06-06-hybrid shows large prediction errors. Distributed MLPs should be carefully used. MLPs are often accurate for reasonable structures, but it is sometimes inaccurate for unrealistic structures.

Pareto optimals (on convex hull)

Name	Time	RMSE	Predictions	Files
polymlp-00004	0.032 / 0.003	29.973 / 0.3306	–	–
polymlp-00006	0.037 / 0.003	27.700 / 0.3295	–	–
polymlp-00006-hybrid-0002	0.080 / 0.005	18.324 / 0.2518	–	–
polymlp-00006-hybrid-0006	0.122 / 0.007	11.292 / 0.2112	–	–
polymlp-00064-hybrid-0003	0.281 / 0.015	8.241 / 0.1888	–	–
polymlp-00096-hybrid-0003	0.424 / 0.019	6.668 / 0.1670	predictions	polymlp.lammps polymlp.in
polymlp-00097-hybrid-0003	0.890 / 0.041	5.151 / 0.1539	predictions	polymlp.lammps polymlp.in
polymlp-00076	1.303 / 0.065	4.582 / 0.1540	predictions	polymlp.lammps polymlp.in
polymlp-00076-hybrid-0001	1.804 / 0.079	4.304 / 0.1461	predictions	polymlp.lammps polymlp.in
polymlp-00076-hybrid-0002	2.056 / 0.084	4.189 / 0.1428	predictions	polymlp.lammps polymlp.in
polymlp-00076-hybrid-0006	2.526 / 0.113	4.022 / 0.1375	predictions	polymlp.lammps polymlp.in
polymlp-00192-hybrid-0010	3.926 / 0.166	3.781 / 0.1361	predictions	polymlp.lammps polymlp.in
polymlp-00281-hybrid-0006	9.512 / 0.673	3.469 / 0.1314	predictions	polymlp.lammps polymlp.in
polymlp-00284-hybrid-0002	12.329 / 0.866	3.354 / 0.1287	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.