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 | P212121 (19) | 6.671 | 14.940 | 15.748 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.664 | 14.852 | 15.496 | 90.00 | 90.00 | 90.00 | -1080.624 eV | 0.38% | Download CIF |
| MACE-OFF | P212121 (19) | 6.597 | 14.227 | 15.208 | 90.00 | 90.00 | 90.00 | -118294.728 kJ/mol | 1.55% | Download CIF |
| UMA Best | P212121 (19) | 6.652 | 14.886 | 15.680 | 90.00 | 90.00 | 90.00 | -1077.383 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.788 | 14.677 | 15.130 | 90.00 | 90.00 | 90.00 | -1080.526 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.623 | 14.137 | 15.215 | 90.00 | 90.00 | 90.00 | -118294.730 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.761 | 14.465 | 15.623 | 90.00 | 90.00 | 90.00 | -1077.315 eV | 0.89% | 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.