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 | P-1 (2) | 7.774 | 8.477 | 9.660 | 66.59 | 77.92 | 76.11 | - | - | Download CIF |
| MACE | P-1 (2) | 7.727 | 8.271 | 9.258 | 67.52 | 79.49 | 76.29 | -363.477 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.517 | 8.337 | 9.510 | 67.63 | 76.79 | 74.84 | -42408.755 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.777 | 8.478 | 9.662 | 66.60 | 77.89 | 76.07 | -361.314 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.661 | 8.038 | 8.344 | 80.62 | 83.03 | 77.60 | -363.860 eV | 5.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.887 | 8.263 | 8.368 | 82.04 | 66.14 | 88.24 | -42408.732 kJ/mol | 6.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.086 | 8.507 | 8.517 | 78.81 | 68.09 | 86.69 | -361.312 eV | 5.72% | 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.