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 | Pna21 (33) | 11.421 | 7.179 | 13.259 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.294 | 7.062 | 13.183 | 90.00 | 90.00 | 90.00 | -755.047 eV | 0.55% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.298 | 6.993 | 13.099 | 90.00 | 90.00 | 90.00 | -94742.299 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pna21 (33) | 11.424 | 7.183 | 13.267 | 90.00 | 90.00 | 90.00 | -752.029 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.358 | 6.986 | 13.344 | 90.00 | 90.00 | 90.00 | -754.993 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.353 | 6.929 | 13.139 | 90.00 | 90.00 | 90.00 | -94742.297 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.505 | 7.165 | 13.257 | 90.00 | 90.00 | 90.00 | -752.044 eV | 0.16% | 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.