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 | Pbca (61) | 11.385 | 13.624 | 12.421 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.833 | 12.597 | 12.264 | 90.00 | 90.00 | 90.00 | -1260.410 eV | 2.28% | Download CIF |
| MACE-OFF | Pbca (61) | 11.380 | 13.107 | 12.173 | 90.00 | 90.00 | 90.00 | -157340.568 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 11.402 | 13.649 | 12.436 | 90.00 | 90.00 | 90.00 | -1240.424 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.900 | 12.503 | 12.221 | 90.00 | 90.00 | 90.00 | -1260.404 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.257 | 13.095 | 12.318 | 90.00 | 90.00 | 90.00 | -157340.457 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.485 | 13.625 | 12.607 | 90.00 | 90.00 | 90.00 | -1240.457 eV | 0.40% | 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.