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) | 15.635 | 6.132 | 13.981 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.340 | 5.890 | 13.304 | 90.00 | 90.00 | 90.00 | -850.258 eV | 1.78% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.387 | 6.139 | 14.021 | 90.00 | 90.00 | 90.00 | -125766.646 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pna21 (33) | 15.584 | 6.128 | 13.976 | 90.00 | 90.00 | 90.00 | -840.782 eV | 0.07% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.332 | 5.863 | 13.301 | 90.00 | 90.00 | 90.00 | -850.257 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.210 | 6.154 | 14.058 | 90.00 | 90.00 | 90.00 | -125766.547 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.564 | 6.137 | 13.869 | 90.00 | 90.00 | 90.00 | -840.704 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.