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) | 5.956 | 16.325 | 12.140 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.801 | 16.167 | 11.898 | 90.00 | 100.63 | 90.00 | -746.470 eV | 0.97% | Download CIF |
| MACE-OFF | P21 (4) | 5.866 | 15.724 | 11.963 | 90.00 | 100.92 | 90.00 | -79182.390 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 5.900 | 16.218 | 12.079 | 90.00 | 100.11 | 90.00 | -743.887 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 5.801 | 16.006 | 12.089 | 90.00 | 103.24 | 90.00 | -746.431 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.899 | 15.397 | 12.216 | 90.00 | 103.56 | 90.00 | -79182.382 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 5.947 | 15.784 | 12.350 | 90.00 | 103.68 | 90.00 | -743.785 eV | 1.19% | 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.