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 | P43 (78) | 12.422 | 12.422 | 9.819 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 12.280 | 12.280 | 9.783 | 90.00 | 90.00 | 90.00 | -1043.085 eV | 0.44% | Download CIF |
| MACE-OFF | P43 (78) | 12.324 | 12.324 | 9.768 | 90.00 | 90.00 | 90.00 | -126640.865 kJ/mol | 0.35% | Download CIF |
| UMA Best | P43 (78) | 12.428 | 12.428 | 9.833 | 90.00 | 90.00 | 90.00 | -1038.866 eV | 0.04% | Download CIF |
| GAFF+MACE | P43 (78) | 12.209 | 12.209 | 9.864 | 90.00 | 90.00 | 90.00 | -1043.099 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 12.283 | 12.283 | 9.893 | 90.00 | 90.00 | 90.00 | -126640.873 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P43 (78) | 12.393 | 12.393 | 9.973 | 90.00 | 90.00 | 90.00 | -1038.810 eV | 0.34% | 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.