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 | Pbcn (60) | 18.115 | 7.943 | 18.022 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbcn (60) | 18.115 | 7.943 | 18.022 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.927 | 7.848 | 17.948 | 90.00 | 90.00 | 90.00 | -182176.929 kJ/mol | 0.44% | Download CIF |
| UMA | Pbcn (60) | 18.150 | 7.960 | 18.064 | 90.00 | 90.00 | 90.00 | -1698.703 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.616 | 7.745 | 18.327 | 90.00 | 90.00 | 90.00 | -1694.573 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.414 | 9.267 | 16.829 | 90.00 | 90.00 | 90.00 | -182176.311 kJ/mol | 5.45% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.993 | 9.170 | 17.245 | 90.00 | 90.00 | 90.00 | -1698.248 eV | 4.33% | 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.