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) | 6.738 | 10.395 | 12.873 | 79.93 | 81.75 | 84.10 | - | - | Download CIF |
| MACE | P-1 (2) | 6.717 | 10.432 | 12.699 | 80.30 | 82.53 | 82.82 | -604.749 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 6.654 | 10.278 | 12.648 | 79.92 | 80.85 | 84.21 | -60466.154 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 6.742 | 10.406 | 12.880 | 79.91 | 81.74 | 84.11 | -602.102 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.568 | 11.347 | 11.979 | 84.06 | 80.23 | 80.74 | -604.717 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.315 | 10.897 | 12.411 | 84.67 | 80.14 | 83.28 | -60465.876 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.601 | 10.715 | 12.807 | 81.89 | 80.53 | 83.35 | -602.098 eV | 1.30% | 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.