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 | P212121 (19) | 7.119 | 11.841 | 19.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.683 | 11.506 | 19.541 | 90.00 | 90.00 | 90.00 | -1110.564 eV | 1.71% | Download CIF |
| MACE-OFF | P212121 (19) | 6.995 | 11.060 | 19.700 | 90.00 | 90.00 | 90.00 | -120746.854 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 7.061 | 11.477 | 19.711 | 90.00 | 90.00 | 90.00 | -1105.844 eV | 0.72% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.677 | 11.472 | 19.630 | 90.00 | 90.00 | 90.00 | -1110.563 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.912 | 10.908 | 19.632 | 90.00 | 90.00 | 90.00 | -120747.055 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.043 | 11.273 | 19.979 | 90.00 | 90.00 | 90.00 | -1105.775 eV | 1.13% | 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.