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 | P-1 (2) | 8.100 | 9.038 | 12.516 | 100.87 | 106.90 | 93.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.931 | 8.767 | 12.442 | 100.52 | 106.18 | 93.67 | -571.355 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.951 | 8.879 | 12.172 | 100.45 | 107.70 | 95.93 | -67621.508 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 8.093 | 9.037 | 12.491 | 100.90 | 106.87 | 93.52 | -567.707 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.906 | 8.790 | 12.560 | 100.18 | 105.88 | 95.19 | -571.313 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.975 | 8.874 | 12.125 | 100.39 | 107.51 | 96.02 | -67621.506 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.161 | 9.119 | 12.270 | 101.54 | 107.20 | 93.89 | -567.692 eV | 0.74% | 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.