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) | 8.921 | 9.283 | 12.956 | 77.93 | 78.54 | 63.85 | - | - | Download CIF |
| MACE | P-1 (2) | 9.188 | 9.670 | 12.523 | 77.14 | 73.85 | 62.12 | -621.649 eV | 2.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.782 | 9.059 | 12.727 | 78.67 | 79.32 | 63.57 | -63281.693 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 8.903 | 9.268 | 12.914 | 77.97 | 78.61 | 63.85 | -618.539 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.235 | 9.307 | 12.648 | 75.33 | 74.35 | 63.77 | -621.215 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.757 | 9.061 | 12.675 | 77.77 | 77.79 | 63.91 | -63281.690 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.899 | 9.406 | 12.869 | 77.27 | 76.88 | 63.16 | -618.522 eV | 0.65% | 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.