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 | Pnma (62) | 12.265 | 7.116 | 11.795 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.230 | 7.106 | 11.626 | 90.00 | 90.00 | 90.00 | -642.568 eV | 0.31% | Download CIF |
| MACE-OFF | Pnma (62) | 12.031 | 7.057 | 11.602 | 90.00 | 90.00 | 90.00 | -119725.406 kJ/mol | 0.73% | Download CIF |
| UMA | Pnma (62) | 12.294 | 7.248 | 11.939 | 90.00 | 90.00 | 90.00 | -640.858 eV | 0.55% | Download CIF |
| GAFF+MACE Best | Pnma (62) | 12.265 | 7.116 | 11.795 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.580 | 11.928 | 13.341 | 90.00 | 117.79 | 90.00 | -119725.342 kJ/mol | 23.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.135 | 12.200 | 13.615 | 90.00 | 117.63 | 90.00 | -640.675 eV | 24.01% | 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.