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) | 12.447 | 12.303 | 7.423 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.751 | 12.052 | 7.258 | 90.00 | 90.00 | 90.00 | -739.360 eV | 1.12% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.067 | 12.057 | 7.217 | 90.00 | 90.00 | 90.00 | -74863.267 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pna21 (33) | 12.459 | 12.323 | 7.425 | 90.00 | 90.00 | 90.00 | -736.907 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.310 | 12.249 | 7.232 | 90.00 | 90.00 | 90.00 | -739.350 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.170 | 12.193 | 7.056 | 90.00 | 90.00 | 90.00 | -74862.983 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.541 | 12.234 | 7.264 | 90.00 | 90.00 | 90.00 | -736.804 eV | 0.58% | 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.