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) | 7.378 | 9.562 | 9.976 | 83.74 | 78.33 | 82.99 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.378 | 9.562 | 9.976 | 83.74 | 78.33 | 82.99 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.304 | 9.513 | 9.871 | 83.92 | 77.87 | 83.37 | -69041.503 kJ/mol | 0.52% | Download CIF |
| UMA | P-1 (2) | 7.426 | 9.615 | 10.034 | 83.86 | 78.40 | 82.95 | -456.693 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.378 | 9.562 | 9.976 | 83.74 | 78.33 | 82.99 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.297 | 9.470 | 9.830 | 84.69 | 77.54 | 84.62 | -69041.503 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.567 | 9.522 | 9.953 | 85.10 | 79.52 | 83.81 | -456.616 eV | 0.85% | 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.