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 | Pna21 (33) | 12.602 | 12.300 | 7.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.566 | 12.191 | 7.286 | 90.00 | 90.00 | 90.00 | -739.376 eV | 0.34% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.240 | 12.005 | 7.211 | 90.00 | 90.00 | 90.00 | -74863.262 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pna21 (33) | 12.611 | 12.313 | 7.353 | 90.00 | 90.00 | 90.00 | -736.906 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.287 | 12.250 | 7.259 | 90.00 | 90.00 | 90.00 | -739.344 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.170 | 12.193 | 7.056 | 90.00 | 90.00 | 90.00 | -74862.983 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.541 | 12.233 | 7.265 | 90.00 | 90.00 | 90.00 | -736.805 eV | 0.37% | 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.