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) | 9.770 | 10.698 | 17.524 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.594 | 9.901 | 17.229 | 90.00 | 90.00 | 90.00 | -1170.978 eV | 1.82% | Download CIF |
| MACE-OFF | P212121 (19) | 9.470 | 10.462 | 17.271 | 90.00 | 90.00 | 90.00 | -143441.395 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 9.764 | 10.697 | 17.536 | 90.00 | 90.00 | 90.00 | -1166.321 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.597 | 9.905 | 17.213 | 90.00 | 90.00 | 90.00 | -1170.983 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.253 | 10.810 | 17.028 | 90.00 | 90.00 | 90.00 | -143441.232 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.397 | 11.325 | 16.802 | 90.00 | 90.00 | 90.00 | -1165.856 eV | 2.30% | 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.