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) | 8.451 | 10.725 | 10.813 | 102.73 | 112.66 | 100.44 | - | - | Download CIF |
| MACE | P-1 (2) | 8.394 | 10.555 | 10.594 | 68.77 | 80.30 | 66.58 | -559.598 eV | 9.99% | Download CIF |
| MACE-OFF | P-1 (2) | 8.309 | 9.283 | 10.075 | 76.70 | 66.81 | 78.97 | -56521.765 kJ/mol | 12.30% | Download CIF |
| UMA | P-1 (2) | 8.413 | 10.624 | 10.726 | 69.16 | 66.95 | 79.82 | -556.606 eV | 9.62% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 8.568 | 10.396 | 10.469 | 100.51 | 114.10 | 99.72 | -559.344 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.227 | 10.407 | 10.496 | 64.74 | 79.14 | 71.03 | -57189.084 kJ/mol | 10.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.423 | 10.613 | 10.711 | 69.36 | 67.65 | 79.65 | -556.541 eV | 9.57% | 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.