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) | 6.602 | 7.341 | 8.231 | 89.54 | 74.56 | 66.15 | - | - | Download CIF |
| MACE | P-1 (2) | 5.986 | 7.170 | 7.975 | 92.84 | 102.20 | 110.07 | -235.353 eV | 9.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.572 | 7.277 | 8.088 | 88.51 | 75.00 | 66.73 | -36833.627 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 6.585 | 7.371 | 8.226 | 89.50 | 74.71 | 66.22 | -233.845 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.038 | 7.406 | 8.040 | 72.46 | 76.51 | 67.71 | -235.279 eV | 3.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.226 | 7.252 | 8.424 | 70.91 | 74.30 | 71.01 | -36833.468 kJ/mol | 3.74% | Download CIF |
| GAFF+UMA | P1 (1) | 6.362 | 7.496 | 8.533 | 72.01 | 73.61 | 68.69 | -233.757 eV | 3.51% | 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.