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) | 8.777 | 8.864 | 9.680 | 94.69 | 102.60 | 108.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.957 | 8.851 | 9.526 | 95.67 | 99.55 | 106.50 | -471.602 eV | 2.41% | Download CIF |
| MACE-OFF | P-1 (2) | 8.662 | 8.839 | 9.271 | 95.17 | 102.19 | 109.62 | -50847.791 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 8.779 | 8.860 | 9.686 | 94.79 | 102.55 | 108.47 | -468.861 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.715 | 9.514 | 9.633 | 105.72 | 95.51 | 111.29 | -471.124 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.597 | 9.151 | 9.388 | 106.89 | 94.51 | 110.82 | -50847.736 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.640 | 9.130 | 9.756 | 104.93 | 94.61 | 109.46 | -468.817 eV | 2.66% | 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.