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 | P21/c (14) | 9.833 | 12.056 | 9.719 | 90.00 | 93.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.390 | 12.199 | 10.142 | 90.00 | 94.65 | 90.00 | -711.007 eV | 1.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.812 | 11.980 | 9.674 | 90.00 | 94.10 | 90.00 | -138375.828 kJ/mol | 0.23% | Download CIF |
| UMA | P21/c (14) | 9.876 | 12.151 | 9.782 | 90.00 | 94.13 | 90.00 | -712.027 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.132 | 12.623 | 10.262 | 90.00 | 97.11 | 90.00 | -711.227 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.894 | 11.965 | 9.581 | 90.00 | 94.07 | 90.00 | -138375.792 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.750 | 12.229 | 10.065 | 90.00 | 94.28 | 90.00 | -711.917 eV | 1.00% | 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.