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 | P63 (173) | 19.843 | 19.843 | 7.796 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P63 (173) | 19.930 | 19.930 | 7.263 | 90.00 | 90.00 | 120.00 | -1678.291 eV | 1.29% | Download CIF |
| MACE-OFF | P63 (173) | 19.386 | 19.386 | 7.373 | 90.00 | 90.00 | 120.00 | -159737.309 kJ/mol | 1.67% | Download CIF |
| UMA Best | P63 (173) | 19.841 | 19.841 | 7.782 | 90.00 | 90.00 | 120.00 | -1676.667 eV | 0.03% | Download CIF |
| GAFF+MACE | P63 (173) | 20.236 | 20.236 | 7.210 | 90.00 | 90.00 | 120.00 | -1677.742 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P63 (173) | 19.935 | 19.935 | 7.267 | 90.00 | 90.00 | 120.00 | -159736.975 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P63 (173) | 19.963 | 19.963 | 7.574 | 90.00 | 90.00 | 120.00 | -1676.566 eV | 0.68% | 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.