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 | Pc (7) | 14.145 | 11.838 | 7.425 | 90.00 | 96.68 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 13.986 | 11.399 | 7.853 | 90.00 | 97.58 | 90.00 | -843.272 eV | 1.85% | Download CIF |
| MACE-OFF | Pc (7) | 13.918 | 11.709 | 7.235 | 90.00 | 94.39 | 90.00 | -101295.263 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pc (7) | 14.183 | 11.836 | 7.522 | 90.00 | 97.38 | 90.00 | -841.265 eV | 0.33% | Download CIF |
| GAFF+MACE | Pc (7) | 13.630 | 11.589 | 7.887 | 90.00 | 97.70 | 90.00 | -843.264 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 13.660 | 11.808 | 7.310 | 90.00 | 94.07 | 90.00 | -101295.242 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pc (7) | 13.588 | 12.073 | 7.685 | 90.00 | 97.25 | 90.00 | -841.175 eV | 1.62% | 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.