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 | Pnma (62) | 12.124 | 10.931 | 5.400 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 11.881 | 10.614 | 5.061 | 90.00 | 90.00 | 90.00 | -487.920 eV | 1.86% | Download CIF |
| MACE-OFF | Pnma (62) | 12.332 | 10.468 | 5.345 | 90.00 | 90.00 | 90.00 | -73733.184 kJ/mol | 1.16% | Download CIF |
| UMA Best | Pnma (62) | 12.091 | 10.918 | 5.400 | 90.00 | 90.00 | 90.00 | -483.869 eV | 0.07% | Download CIF |
| GAFF+MACE | Pnma (62) | 11.950 | 10.621 | 5.021 | 90.00 | 90.00 | 90.00 | -487.923 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 12.275 | 10.412 | 5.407 | 90.00 | 90.00 | 90.00 | -73733.185 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pnma (62) | 12.004 | 10.847 | 5.454 | 90.00 | 90.00 | 90.00 | -483.852 eV | 0.46% | 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.