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) | 5.710 | 14.124 | 21.931 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.516 | 14.132 | 21.658 | 90.00 | 90.00 | 90.00 | -1185.276 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 5.633 | 13.917 | 21.037 | 90.00 | 90.00 | 90.00 | -118662.893 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 5.712 | 14.130 | 21.938 | 90.00 | 90.00 | 90.00 | -1180.835 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.601 | 13.917 | 21.897 | 90.00 | 90.00 | 90.00 | -1185.177 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.637 | 13.808 | 21.367 | 90.00 | 90.00 | 90.00 | -118662.862 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.642 | 13.972 | 22.340 | 90.00 | 90.00 | 90.00 | -1180.771 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.