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) | 7.525 | 12.095 | 12.488 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.491 | 12.013 | 12.236 | 90.00 | 90.00 | 90.00 | -758.418 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 7.318 | 11.798 | 12.549 | 90.00 | 90.00 | 90.00 | -74602.954 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 7.528 | 12.103 | 12.496 | 90.00 | 90.00 | 90.00 | -759.845 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.449 | 11.586 | 12.353 | 90.00 | 90.00 | 90.00 | -758.435 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.391 | 11.450 | 12.570 | 90.00 | 90.00 | 90.00 | -74602.898 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.491 | 11.511 | 12.598 | 90.00 | 90.00 | 90.00 | -759.749 eV | 1.03% | 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.