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) | 9.356 | 9.405 | 11.117 | 90.11 | 104.31 | 106.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.357 | 9.405 | 11.297 | 74.60 | 88.11 | 71.96 | -660.790 eV | 6.37% | Download CIF |
| MACE-OFF | P-1 (2) | 9.023 | 9.326 | 11.031 | 75.23 | 88.91 | 73.03 | -69654.615 kJ/mol | 6.73% | Download CIF |
| UMA Best | P-1 (2) | 9.382 | 9.427 | 11.159 | 89.96 | 75.66 | 73.71 | -658.137 eV | 5.82% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.233 | 9.594 | 11.360 | 74.00 | 86.77 | 70.33 | -660.824 eV | 7.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.031 | 9.269 | 11.036 | 75.58 | 88.97 | 73.84 | -69654.611 kJ/mol | 6.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.342 | 9.406 | 11.212 | 89.55 | 75.71 | 74.01 | -658.125 eV | 5.84% | 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.