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) | 7.606 | 8.048 | 10.472 | 83.02 | 79.62 | 85.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.393 | 7.796 | 10.333 | 83.17 | 78.10 | 85.19 | -427.418 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.446 | 7.941 | 10.306 | 82.36 | 79.45 | 85.69 | -51795.325 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 7.607 | 8.054 | 10.487 | 83.00 | 79.57 | 85.44 | -425.407 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.479 | 7.823 | 10.171 | 83.31 | 75.46 | 84.26 | -427.427 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.576 | 7.762 | 10.277 | 82.57 | 77.95 | 86.81 | -51795.309 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.798 | 7.893 | 10.257 | 78.32 | 82.50 | 86.50 | -425.398 eV | 1.89% | 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.