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 | C2/c (15) | 12.537 | 5.793 | 13.248 | 90.00 | 90.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.990 | 5.503 | 13.382 | 90.00 | 91.68 | 90.00 | -640.835 eV | 1.69% | Download CIF |
| MACE-OFF | C2/c (15) | 12.623 | 5.670 | 13.163 | 90.00 | 92.31 | 90.00 | -94916.537 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 12.634 | 5.835 | 13.344 | 90.00 | 90.72 | 90.00 | -635.403 eV | 0.37% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.068 | 5.491 | 13.391 | 90.00 | 91.82 | 90.00 | -640.836 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.622 | 5.640 | 13.189 | 90.00 | 93.17 | 90.00 | -94916.546 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.636 | 5.815 | 13.388 | 90.00 | 90.02 | 90.00 | -635.397 eV | 0.44% | 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.