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) | 9.055 | 12.599 | 15.341 | 90.00 | 96.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.021 | 12.625 | 15.281 | 90.00 | 97.17 | 90.00 | -1135.204 eV | 0.20% | Download CIF |
| MACE-OFF | P21 (4) | 9.027 | 12.533 | 15.262 | 90.00 | 96.35 | 90.00 | -138692.958 kJ/mol | 0.26% | Download CIF |
| UMA Best | P21 (4) | 9.058 | 12.604 | 15.348 | 90.00 | 96.71 | 90.00 | -1130.172 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.834 | 13.086 | 14.887 | 90.00 | 96.27 | 90.00 | -1135.266 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.956 | 12.783 | 14.808 | 90.00 | 93.58 | 90.00 | -138692.950 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 9.017 | 12.864 | 15.015 | 90.00 | 94.71 | 90.00 | -1130.113 eV | 0.96% | 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.