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) | 9.947 | 12.210 | 12.943 | 107.82 | 106.88 | 98.68 | - | - | Download CIF |
| MACE | P-1 (2) | 9.917 | 11.858 | 12.873 | 106.65 | 108.24 | 96.75 | -930.937 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 9.812 | 11.839 | 12.797 | 108.53 | 107.05 | 97.43 | -97493.889 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 9.945 | 12.208 | 12.944 | 107.83 | 106.86 | 98.65 | -926.322 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.719 | 11.986 | 12.860 | 69.19 | 71.75 | 87.49 | -931.053 eV | 8.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.621 | 11.869 | 12.825 | 111.69 | 106.40 | 90.10 | -97493.770 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.754 | 12.165 | 12.991 | 68.86 | 72.61 | 88.86 | -926.259 eV | 8.14% | 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.