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) | 12.585 | 12.272 | 7.311 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.814 | 12.034 | 7.256 | 90.00 | 90.00 | 90.00 | -739.356 eV | 0.75% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.117 | 12.040 | 7.192 | 90.00 | 90.00 | 90.00 | -74863.266 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pna21 (33) | 12.594 | 12.286 | 7.313 | 90.00 | 90.00 | 90.00 | -736.905 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.309 | 12.249 | 7.248 | 90.00 | 90.00 | 90.00 | -739.340 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.191 | 12.178 | 7.015 | 90.00 | 90.00 | 90.00 | -74862.987 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.537 | 12.235 | 7.264 | 90.00 | 90.00 | 90.00 | -736.804 eV | 0.22% | 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.