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) | 8.160 | 10.043 | 10.353 | 92.08 | 97.73 | 96.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.804 | 9.834 | 9.865 | 91.19 | 96.10 | 95.16 | -538.279 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.145 | 9.806 | 10.056 | 91.99 | 98.94 | 96.65 | -64318.932 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.096 | 9.954 | 10.216 | 92.11 | 97.41 | 96.58 | -535.445 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.751 | 9.802 | 9.917 | 89.96 | 84.68 | 84.65 | -538.288 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.909 | 9.715 | 10.033 | 89.46 | 84.75 | 81.68 | -64318.959 kJ/mol | 4.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.958 | 9.941 | 10.183 | 89.77 | 84.88 | 81.87 | -535.407 eV | 3.60% | 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.