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) | 9.709 | 12.275 | 15.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.928 | 12.403 | 14.979 | 90.00 | 90.00 | 90.00 | -1336.286 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 9.511 | 12.082 | 15.405 | 90.00 | 90.00 | 90.00 | -119558.686 kJ/mol | 0.87% | Download CIF |
| UMA | P212121 (19) | 9.710 | 12.388 | 15.836 | 90.00 | 90.00 | 90.00 | -1328.230 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.944 | 12.248 | 15.335 | 90.00 | 90.00 | 90.00 | -1336.314 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.477 | 11.888 | 15.227 | 90.00 | 90.00 | 90.00 | -119558.749 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 9.767 | 12.264 | 15.626 | 90.00 | 90.00 | 90.00 | -1328.216 eV | 0.15% | 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.