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 | P3221 (154) | 12.318 | 12.318 | 29.975 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3221 (154) | 12.309 | 12.309 | 30.006 | 90.00 | 90.00 | 120.00 | -2501.930 eV | 0.04% | Download CIF |
| MACE-OFF | P3221 (154) | 12.208 | 12.208 | 30.227 | 90.00 | 90.00 | 120.00 | -365446.115 kJ/mol | 0.44% | Download CIF |
| UMA Best | P3221 (154) | 12.322 | 12.322 | 29.984 | 90.00 | 90.00 | 120.00 | -2489.068 eV | 0.02% | Download CIF |
| GAFF+MACE | P3221 (154) | 12.038 | 12.038 | 30.886 | 90.00 | 90.00 | 120.00 | -2501.745 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P3221 (154) | 12.066 | 12.066 | 30.585 | 90.00 | 90.00 | 120.00 | -365446.273 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P3221 (154) | 12.263 | 12.263 | 30.473 | 90.00 | 90.00 | 120.00 | -2488.716 eV | 0.43% | 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.