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) | 9.278 | 12.538 | 15.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.060 | 12.271 | 14.718 | 90.00 | 90.00 | 90.00 | -1118.259 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 8.971 | 12.512 | 15.085 | 90.00 | 90.00 | 90.00 | -155445.961 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 9.281 | 12.546 | 15.219 | 90.00 | 90.00 | 90.00 | -1116.172 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.136 | 12.232 | 14.457 | 90.00 | 90.00 | 90.00 | -1118.241 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.237 | 12.350 | 15.039 | 90.00 | 90.00 | 90.00 | -155445.742 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.644 | 12.423 | 15.069 | 90.00 | 90.00 | 90.00 | -1115.927 eV | 0.97% | 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.