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) | 8.435 | 11.876 | 19.470 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.234 | 11.305 | 19.248 | 90.00 | 90.00 | 90.00 | -1271.978 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 8.168 | 11.534 | 18.845 | 90.00 | 90.00 | 90.00 | -121197.020 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 8.376 | 11.742 | 19.373 | 90.00 | 90.00 | 90.00 | -1266.126 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.240 | 11.318 | 19.186 | 90.00 | 90.00 | 90.00 | -1271.975 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.155 | 11.517 | 18.830 | 90.00 | 90.00 | 90.00 | -121197.050 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.267 | 11.657 | 19.165 | 90.00 | 90.00 | 90.00 | -1266.162 eV | 0.90% | 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.