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) | 7.009 | 13.024 | 13.676 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.445 | 12.808 | 13.223 | 90.00 | 90.00 | 90.00 | -840.757 eV | 1.87% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.062 | 13.016 | 13.709 | 90.00 | 90.00 | 90.00 | -109778.025 kJ/mol | 0.18% | Download CIF |
| UMA | P212121 (19) | 7.216 | 13.145 | 13.649 | 90.00 | 90.00 | 90.00 | -838.726 eV | 0.68% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.539 | 12.325 | 13.413 | 90.00 | 90.00 | 90.00 | -840.788 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.153 | 12.621 | 13.463 | 90.00 | 90.00 | 90.00 | -109777.905 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.294 | 12.335 | 13.690 | 90.00 | 90.00 | 90.00 | -838.574 eV | 1.58% | 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.