HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 6.440 | 13.919 | 14.413 | 68.91 | 85.37 | 88.07 | - | - | Download CIF |
| MACE | P-1 (2) | 5.960 | 13.779 | 13.994 | 67.91 | 86.08 | 86.54 | -761.415 eV | 2.19% | Download CIF |
| MACE-OFF | P-1 (2) | 6.253 | 13.676 | 14.042 | 69.42 | 85.10 | 87.92 | -95300.454 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 6.441 | 13.924 | 14.418 | 68.92 | 85.36 | 88.07 | -753.588 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.919 | 13.923 | 14.073 | 67.02 | 86.13 | 86.32 | -761.429 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.188 | 13.845 | 14.076 | 68.35 | 85.64 | 88.53 | -95300.455 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.302 | 13.892 | 14.200 | 68.28 | 85.36 | 88.50 | -753.612 eV | 0.73% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.