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) | 7.095 | 8.885 | 9.221 | 84.47 | 67.63 | 78.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.055 | 8.709 | 9.334 | 92.45 | 105.89 | 103.35 | -330.956 eV | 7.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.095 | 8.624 | 9.072 | 84.55 | 67.44 | 79.10 | -48317.763 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 7.105 | 8.892 | 9.233 | 84.54 | 67.68 | 78.89 | -329.816 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.963 | 8.925 | 9.307 | 96.92 | 102.63 | 102.82 | -330.986 eV | 7.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.063 | 8.545 | 9.073 | 86.99 | 67.72 | 79.69 | -48317.760 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.399 | 8.503 | 9.060 | 87.38 | 68.75 | 86.47 | -329.600 eV | 2.80% | 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.