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 (4) | 11.300 | 4.897 | 12.364 | 90.00 | 101.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.146 | 4.898 | 11.900 | 90.00 | 101.98 | 90.00 | -419.088 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 10.888 | 4.957 | 12.324 | 90.00 | 102.48 | 90.00 | -60805.056 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 11.317 | 4.901 | 12.370 | 90.00 | 101.18 | 90.00 | -417.438 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 11.096 | 4.916 | 11.944 | 90.00 | 101.79 | 90.00 | -419.079 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.044 | 4.918 | 12.289 | 90.00 | 102.45 | 90.00 | -60805.034 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 11.638 | 4.857 | 12.252 | 90.00 | 100.66 | 90.00 | -417.408 eV | 0.84% | 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.