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) | 6.400 | 12.085 | 17.321 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.109 | 12.265 | 16.894 | 90.00 | 90.00 | 90.00 | -826.330 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 6.328 | 11.979 | 16.919 | 90.00 | 90.00 | 90.00 | -135538.718 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 6.401 | 12.092 | 17.327 | 90.00 | 90.00 | 90.00 | -820.208 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.096 | 12.285 | 16.958 | 90.00 | 90.00 | 90.00 | -826.348 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.270 | 12.099 | 16.641 | 90.00 | 90.00 | 90.00 | -135538.792 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.298 | 12.172 | 17.234 | 90.00 | 90.00 | 90.00 | -820.168 eV | 0.47% | 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.