Ag-Pb-2022-06-12

../../_images/pareto4.png

The current structure dataset comprises 36631 structures generated from elemental ICSD structures and binary ICSD prototype alloy structures. A more detailed procedure is found in Phys. Rev. B 102, 174104 (2020).

Predictions using Pareto optimal MLPs

../../_images/prediction-ecoh-volume4.png

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-1

0.027 / 0.005

102.97 / 0.2984

pair-17

0.027 / 0.005

76.310 / 0.2522

pair-33

0.028 / 0.005

17.033 / 0.0891

pair-37

0.039 / 0.005

16.781 / 0.0884

pair-49

0.041 / 0.005

6.3405 / 0.0565

predictions

mlp.lammps input log

pair-50

0.078 / 0.008

4.6403 / 0.0488

predictions

mlp.lammps input log

pair-51

0.123 / 0.014

4.5581 / 0.0480

predictions

mlp.lammps input log

pair-60

0.335 / 0.025

3.5096 / 0.0434

predictions

mlp.lammps input log

gtinv-182

0.525 / 0.035

1.5662 / 0.0240

predictions

mlp.lammps input log

gtinv-257

0.792 / 0.055

1.2716 / 0.0219

predictions

mlp.lammps input log

gtinv-260

1.166 / 0.082

1.2596 / 0.0225

predictions

mlp.lammps input log

gtinv-416

1.187 / 0.076

1.1961 / 0.0210

predictions

mlp.lammps input log

gtinv-269

1.464 / 0.086

1.0574 / 0.0207

predictions

mlp.lammps input log

gtinv-272

1.986 / 0.120

0.9930 / 0.0198

predictions

mlp.lammps input log

gtinv-436

2.447 / 0.145

0.9919 / 0.0198

predictions

mlp.lammps input log

gtinv-441

3.028 / 0.181

0.9232 / 0.0191

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.