Cu-2021-08-04-all-icsd

The current structure dataset comprises 13163 structures generated from unique ICSD prototype structures composed of single elements with zero oxidation state. A more detailed procedure is found in Phys. Rev. B 99, 214108 (2019). The procedure to estimate interatomic potentials from the dataset is found in Phys. Rev. B 99, 214108 (2019) and Phys. Rev. B 102, 174104 (2020).

Improvement from **-dataset-10000-all-icsd

• More robust for structures with a small interatomic distance

• More robust for structures with a large interatomic distance

• More complex potential models are included.

• MLPs are estimated without using DFT stress tensors.

• MLPs are estimated by using small regression weights for energetically unstable structures.

Predictions using Pareto optimal MLPs

The cohesive energy and volume are obtained by performing a local structure optimization from the DFT equilibrium structure. In addition, the DFT equilibrium structure is obtained by optimizing a prototype structure included in ICSD, and the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.

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

Pareto optimals

Name	Time [ms] (1core/36cores)	RMSE [meV/atom]/[eV/A]	Predictions	Files
pair-27	0.018 / 0.005	8.9968 / 0.0556	–	–
pair-28	0.027 / 0.007	7.3461 / 0.0647	–	–
pair-31	0.050 / 0.007	6.4507 / 0.0417	–	–
pair-32	0.051 / 0.010	5.6736 / 0.0485	–	–
pair-33	0.069 / 0.012	4.9945 / 0.0520	predictions	mlp.lammps input log
pair-37	0.136 / 0.018	4.0735 / 0.0376	predictions	mlp.lammps input log
gtinv-300	0.228 / 0.023	1.9056 / 0.0183	predictions	mlp.lammps input log
gtinv-235	0.281 / 0.023	1.6527 / 0.0167	predictions	mlp.lammps input log
gtinv-312	0.472 / 0.036	1.3689 / 0.0151	predictions	mlp.lammps input log
gtinv-190	0.523 / 0.038	1.2029 / 0.0142	predictions	mlp.lammps input log
gtinv-255	0.573 / 0.040	1.1860 / 0.0141	predictions	mlp.lammps input log
gtinv-236	0.804 / 0.059	1.0922 / 0.0137	predictions	mlp.lammps input log
gtinv-172	1.152 / 0.075	0.9671 / 0.0126	predictions	mlp.lammps input log
gtinv-237	1.177 / 0.073	0.9240 / 0.0125	predictions	mlp.lammps input log
gtinv-242	1.506 / 0.092	0.9179 / 0.0144	predictions	mlp.lammps input log
gtinv-191	1.600 / 0.102	0.8656 / 0.0135	predictions	mlp.lammps input log
gtinv-256	1.780 / 0.109	0.8036 / 0.0114	predictions	mlp.lammps input log
gtinv-247	2.021 / 0.120	0.7848 / 0.0151	predictions	mlp.lammps input log
gtinv-192	2.106 / 0.124	0.7291 / 0.0117	predictions	mlp.lammps input log
gtinv-257	2.164 / 0.129	0.6837 / 0.0103	predictions	mlp.lammps input log
gtinv-197	2.819 / 0.158	0.6473 / 0.0113	predictions	mlp.lammps input log
gtinv-262	2.839 / 0.166	0.6211 / 0.0112	predictions	mlp.lammps input log
gtinv-264	5.489 / 0.315	0.5381 / 0.0105	predictions	mlp.lammps input log
gtinv-287	6.946 / 0.371	0.5173 / 0.0097	predictions	mlp.lammps input log
gtinv-292	8.473 / 0.461	0.5103 / 0.0100	predictions	mlp.lammps input log
gtinv-224	14.066 / 0.687	0.5026 / 0.0098	predictions	mlp.lammps input log
gtinv-289	14.825 / 0.712	0.4839 / 0.0097	predictions	mlp.lammps input log
gtinv-294	17.107 / 0.825	0.4699 / 0.0091	predictions	mlp.lammps input log

Column “Time” shows the time required to compute the energy and forces for 1 MD step and 1 atom, which is estimated from a simulation of 10 runs for a structure with 284 atoms using a workstation with Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz. Note that the MLPs should be carefully used for extreme structures. The MLPs often return meaningless values for them.

• All Pareto optimal MLPs are available here.