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) | 10.949 | 12.798 | 14.132 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.306 | 12.817 | 13.299 | 90.00 | 90.00 | 90.00 | -1325.756 eV | 1.55% | Download CIF |
| MACE-OFF | P212121 (19) | 10.823 | 12.611 | 14.006 | 90.00 | 90.00 | 90.00 | -139732.029 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 10.952 | 12.803 | 14.138 | 90.00 | 90.00 | 90.00 | -1319.513 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.239 | 12.773 | 13.444 | 90.00 | 90.00 | 90.00 | -1325.638 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.898 | 12.594 | 13.893 | 90.00 | 90.00 | 90.00 | -139731.803 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.020 | 12.790 | 13.977 | 90.00 | 90.00 | 90.00 | -1319.401 eV | 0.30% | 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.