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) | 10.517 | 10.704 | 14.081 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.292 | 10.303 | 13.831 | 90.00 | 90.00 | 90.00 | -1013.066 eV | 1.28% | Download CIF |
| MACE-OFF | P212121 (19) | 10.172 | 10.247 | 13.875 | 90.00 | 90.00 | 90.00 | -122252.221 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 10.519 | 10.704 | 14.092 | 90.00 | 90.00 | 90.00 | -1008.277 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.456 | 10.676 | 13.049 | 90.00 | 90.00 | 90.00 | -1012.136 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.406 | 10.573 | 13.115 | 90.00 | 90.00 | 90.00 | -122251.687 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.519 | 10.679 | 14.034 | 90.00 | 90.00 | 90.00 | -1007.739 eV | 0.10% | 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.