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) | 10.271 | 11.017 | 13.876 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.289 | 10.836 | 13.832 | 90.00 | 90.00 | 90.00 | -1031.621 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 9.819 | 10.860 | 13.893 | 90.00 | 90.00 | 90.00 | -140194.168 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 10.289 | 11.039 | 13.922 | 90.00 | 90.00 | 90.00 | -1031.196 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.450 | 10.679 | 13.840 | 90.00 | 90.00 | 90.00 | -1031.668 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.414 | 11.536 | 13.866 | 90.00 | 90.00 | 90.00 | -140194.042 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.760 | 11.696 | 13.924 | 90.00 | 90.00 | 90.00 | -1031.032 eV | 1.91% | 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.