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) | 7.320 | 13.919 | 15.836 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.125 | 13.549 | 15.718 | 90.00 | 90.00 | 90.00 | -1067.399 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 7.121 | 13.855 | 15.606 | 90.00 | 90.00 | 90.00 | -146707.361 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 7.324 | 13.928 | 15.845 | 90.00 | 90.00 | 90.00 | -1063.350 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.219 | 13.582 | 15.776 | 90.00 | 90.00 | 90.00 | -1067.280 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.131 | 13.903 | 15.592 | 90.00 | 90.00 | 90.00 | -146707.315 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.363 | 13.958 | 15.876 | 90.00 | 90.00 | 90.00 | -1063.258 eV | 0.19% | 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.