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) | 6.800 | 7.193 | 13.471 | 75.08 | 79.16 | 69.53 | - | - | Download CIF |
| MACE | P-1 (2) | 6.576 | 7.462 | 13.196 | 74.15 | 79.96 | 69.82 | -388.803 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.765 | 7.170 | 13.398 | 75.44 | 79.49 | 69.52 | -46690.698 kJ/mol | 0.30% | Download CIF |
| UMA Best | P-1 (2) | 6.808 | 7.196 | 13.484 | 75.11 | 79.18 | 69.52 | -387.306 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.576 | 8.026 | 12.381 | 78.15 | 78.26 | 67.21 | -388.854 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.739 | 7.541 | 13.160 | 76.55 | 76.14 | 64.95 | -46690.695 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.866 | 7.723 | 13.567 | 92.99 | 104.65 | 115.69 | -387.287 eV | 9.80% | 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.