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) | 6.165 | 8.470 | 8.739 | 83.74 | 72.57 | 68.66 | - | - | Download CIF |
| MACE | P-1 (2) | 6.528 | 8.281 | 9.244 | 98.67 | 106.69 | 112.17 | -279.052 eV | 10.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.152 | 8.482 | 8.687 | 94.01 | 106.08 | 109.15 | -46846.523 kJ/mol | 7.96% | Download CIF |
| UMA Best | P-1 (2) | 6.362 | 8.776 | 9.055 | 83.00 | 73.47 | 69.58 | -275.760 eV | 1.98% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.537 | 8.291 | 9.287 | 99.45 | 106.96 | 111.77 | -279.048 eV | 11.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.353 | 8.525 | 8.617 | 91.16 | 105.95 | 110.07 | -46846.558 kJ/mol | 8.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.263 | 8.826 | 9.106 | 92.73 | 107.89 | 106.03 | -276.079 eV | 9.23% | 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.