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) | 9.864 | 13.893 | 14.287 | 61.23 | 79.83 | 81.78 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.580 | 13.390 | 13.873 | 61.68 | 79.43 | 82.61 | -1109.695 eV | 1.72% | Download CIF |
| MACE-OFF | P-1 (2) | 9.288 | 13.664 | 13.923 | 61.81 | 79.31 | 81.49 | -132825.874 kJ/mol | 1.80% | Download CIF |
| UMA | P-1 (2) | 9.691 | 13.819 | 14.162 | 119.07 | 92.47 | 98.27 | -1104.859 eV | 8.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.391 | 13.522 | 13.804 | 117.92 | 93.05 | 97.11 | -1109.656 eV | 9.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.148 | 13.613 | 13.956 | 61.98 | 79.08 | 80.60 | -132825.978 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.238 | 13.931 | 14.219 | 117.28 | 92.35 | 98.31 | -1104.917 eV | 9.06% | 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.