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) | 8.338 | 11.479 | 14.728 | 99.80 | 105.10 | 106.79 | - | - | Download CIF |
| MACE | P-1 (2) | 8.332 | 11.447 | 14.394 | 99.62 | 104.38 | 108.43 | -887.950 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 8.183 | 11.259 | 14.551 | 100.03 | 104.74 | 106.41 | -91625.581 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 8.355 | 11.497 | 14.767 | 99.88 | 104.89 | 107.01 | -883.426 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.333 | 11.397 | 14.468 | 99.73 | 104.81 | 108.17 | -887.933 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.178 | 11.155 | 14.724 | 99.87 | 105.42 | 106.08 | -91625.540 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.353 | 11.412 | 14.930 | 99.83 | 105.68 | 106.81 | -883.382 eV | 0.41% | 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.