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) | 11.269 | 18.357 | 11.355 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.374 | 18.456 | 11.168 | 90.00 | 90.00 | 90.00 | -1632.313 eV | 1.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.084 | 17.998 | 11.178 | 90.00 | 90.00 | 90.00 | -154854.765 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pna21 (33) | 11.271 | 18.361 | 11.358 | 90.00 | 90.00 | 90.00 | -1624.587 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.344 | 18.567 | 11.213 | 90.00 | 90.00 | 90.00 | -1632.355 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.024 | 18.359 | 11.306 | 90.00 | 90.00 | 90.00 | -154854.597 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.132 | 18.457 | 11.379 | 90.00 | 90.00 | 90.00 | -1624.520 eV | 0.33% | 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.