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) | 8.391 | 9.859 | 10.878 | 65.91 | 75.69 | 75.63 | - | - | Download CIF |
| MACE | P-1 (2) | 8.268 | 9.790 | 10.707 | 65.36 | 74.12 | 75.69 | -531.850 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 8.232 | 9.743 | 10.798 | 65.53 | 74.64 | 75.46 | -63188.571 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 8.394 | 9.864 | 10.887 | 65.90 | 75.67 | 75.62 | -528.280 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.252 | 9.957 | 10.714 | 63.87 | 73.76 | 74.71 | -531.844 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.110 | 10.323 | 10.606 | 62.58 | 83.62 | 67.80 | -63188.370 kJ/mol | 3.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.293 | 10.594 | 10.838 | 61.45 | 83.13 | 68.11 | -528.028 eV | 3.30% | 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.