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 | P-1 (2) | 6.035 | 12.567 | 14.452 | 67.83 | 85.46 | 85.17 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.035 | 12.567 | 14.452 | 67.83 | 85.46 | 85.17 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.097 | 12.974 | 14.385 | 64.51 | 84.17 | 84.55 | -140282.903 kJ/mol | 1.27% | Download CIF |
| UMA | P-1 (2) | 6.258 | 12.896 | 14.864 | 67.41 | 85.56 | 85.30 | -598.291 eV | 1.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.035 | 12.567 | 14.452 | 67.83 | 85.46 | 85.17 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.088 | 12.919 | 14.443 | 64.92 | 82.69 | 82.74 | -140282.896 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.263 | 13.037 | 14.898 | 67.15 | 84.56 | 83.90 | -598.265 eV | 2.03% | 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.