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) | 7.287 | 11.453 | 12.903 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.280 | 11.505 | 12.446 | 90.00 | 90.00 | 90.00 | -730.081 eV | 0.68% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.333 | 11.494 | 12.868 | 90.00 | 90.00 | 90.00 | -124408.540 kJ/mol | 0.21% | Download CIF |
| UMA | P212121 (19) | 7.396 | 11.621 | 13.064 | 90.00 | 90.00 | 90.00 | -725.860 eV | 0.70% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.121 | 11.836 | 12.366 | 90.00 | 90.00 | 90.00 | -730.094 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.196 | 11.757 | 12.802 | 90.00 | 90.00 | 90.00 | -124408.523 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.165 | 12.228 | 12.921 | 90.00 | 90.00 | 90.00 | -725.705 eV | 1.43% | 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.