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) | 10.942 | 11.630 | 12.906 | 104.61 | 93.42 | 93.29 | - | - | Download CIF |
| MACE | P-1 (2) | 10.824 | 11.087 | 12.610 | 103.89 | 93.60 | 94.63 | -1023.668 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 10.686 | 11.429 | 12.866 | 105.79 | 92.96 | 93.40 | -121632.539 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 10.943 | 11.634 | 12.916 | 104.60 | 93.42 | 93.29 | -1022.388 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.777 | 11.055 | 12.625 | 103.39 | 93.62 | 94.18 | -1023.760 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.644 | 11.346 | 12.979 | 107.19 | 91.81 | 92.09 | -121632.616 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.747 | 11.519 | 12.993 | 105.68 | 93.88 | 93.10 | -1022.421 eV | 0.73% | 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.