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) | 9.307 | 11.839 | 13.106 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.099 | 11.033 | 12.185 | 90.00 | 90.00 | 90.00 | -991.903 eV | 2.68% | Download CIF |
| MACE-OFF | P212121 (19) | 9.295 | 11.365 | 12.474 | 90.00 | 90.00 | 90.00 | -98350.953 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 9.264 | 11.736 | 12.972 | 90.00 | 90.00 | 90.00 | -986.931 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.165 | 10.982 | 12.146 | 90.00 | 90.00 | 90.00 | -991.906 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.482 | 11.102 | 12.347 | 90.00 | 90.00 | 90.00 | -98350.895 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.539 | 11.340 | 12.687 | 90.00 | 90.00 | 90.00 | -986.816 eV | 1.65% | 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.