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) | 8.389 | 12.844 | 15.481 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.141 | 12.452 | 14.936 | 90.00 | 90.00 | 90.00 | -1066.900 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 8.324 | 11.947 | 15.977 | 90.00 | 90.00 | 90.00 | -132679.762 kJ/mol | 1.83% | Download CIF |
| UMA Best | P212121 (19) | 8.337 | 12.576 | 15.544 | 90.00 | 90.00 | 90.00 | -1061.474 eV | 0.52% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.182 | 12.367 | 14.893 | 90.00 | 90.00 | 90.00 | -1066.891 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.857 | 11.669 | 15.401 | 90.00 | 90.00 | 90.00 | -132679.581 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.814 | 12.009 | 15.345 | 90.00 | 90.00 | 90.00 | -1061.292 eV | 2.07% | 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.