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) | 7.183 | 8.956 | 12.460 | 83.24 | 75.12 | 83.53 | - | - | Download CIF |
| MACE | P-1 (2) | 7.421 | 8.912 | 12.213 | 82.83 | 76.85 | 83.82 | -531.921 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 7.101 | 8.888 | 12.384 | 82.86 | 74.85 | 83.39 | -56198.096 kJ/mol | 0.49% | Download CIF |
| UMA Best | P-1 (2) | 7.187 | 8.962 | 12.469 | 83.22 | 75.14 | 83.52 | -530.653 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.602 | 8.922 | 11.994 | 82.71 | 77.41 | 85.90 | -531.939 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.879 | 8.997 | 12.399 | 82.79 | 75.73 | 84.26 | -56198.042 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.034 | 9.035 | 12.524 | 83.19 | 75.84 | 84.18 | -530.540 eV | 0.71% | 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.