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) | 7.356 | 8.751 | 13.511 | 83.03 | 89.37 | 89.67 | - | - | Download CIF |
| MACE | P-1 (2) | 7.239 | 8.555 | 13.462 | 84.94 | 87.90 | 89.35 | -560.864 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.343 | 8.646 | 13.688 | 81.98 | 89.52 | 89.55 | -72297.547 kJ/mol | 0.57% | Download CIF |
| UMA | P-1 (2) | 7.391 | 8.804 | 13.589 | 83.12 | 89.09 | 89.54 | -558.936 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.508 | 9.376 | 11.830 | 89.54 | 81.74 | 84.68 | -560.942 eV | 5.38% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 7.378 | 8.733 | 13.565 | 82.59 | 89.26 | 89.87 | -72297.530 kJ/mol | 0.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.455 | 9.038 | 13.483 | 96.47 | 92.05 | 90.28 | -558.924 eV | 2.36% | 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.