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) | 10.553 | 12.064 | 14.345 | 104.87 | 90.42 | 107.44 | - | - | Download CIF |
| MACE | P-1 (2) | 10.256 | 12.083 | 13.870 | 76.00 | 88.96 | 72.35 | -1114.024 eV | 7.10% | Download CIF |
| MACE-OFF | P-1 (2) | 10.414 | 11.906 | 13.790 | 75.20 | 89.60 | 72.65 | -101366.104 kJ/mol | 7.13% | Download CIF |
| UMA Best | P-1 (2) | 10.439 | 11.953 | 14.029 | 74.96 | 89.84 | 72.77 | -1113.026 eV | 6.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.238 | 12.221 | 13.677 | 74.88 | 87.50 | 73.13 | -1113.974 eV | 7.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.434 | 11.945 | 13.470 | 74.73 | 89.11 | 73.49 | -101366.129 kJ/mol | 7.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.454 | 12.079 | 13.815 | 74.05 | 88.55 | 73.56 | -1113.010 eV | 6.96% | 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.