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) | 8.530 | 11.452 | 23.893 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.518 | 11.328 | 23.161 | 90.00 | 90.00 | 90.00 | -1603.279 eV | 0.71% | Download CIF |
| MACE-OFF | P212121 (19) | 8.248 | 11.262 | 24.103 | 90.00 | 90.00 | 90.00 | -218868.916 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 8.449 | 11.437 | 23.880 | 90.00 | 90.00 | 90.00 | -1599.999 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.401 | 11.320 | 23.625 | 90.00 | 90.00 | 90.00 | -1602.902 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.341 | 11.317 | 23.894 | 90.00 | 90.00 | 90.00 | -218868.815 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.387 | 11.596 | 23.600 | 90.00 | 90.00 | 90.00 | -1598.983 eV | 0.69% | 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.