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) | 12.923 | 12.605 | 21.234 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 12.676 | 12.369 | 20.861 | 90.00 | 90.00 | 90.00 | -2335.381 eV | 0.92% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.354 | 12.443 | 20.308 | 90.00 | 90.00 | 90.00 | -241654.602 kJ/mol | 1.67% | Download CIF |
| UMA Best | Pbcn (60) | 12.923 | 12.544 | 21.108 | 90.00 | 90.00 | 90.00 | -2321.991 eV | 0.18% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.252 | 12.267 | 20.516 | 90.00 | 90.00 | 90.00 | -2335.184 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 12.773 | 12.420 | 20.514 | 90.00 | 90.00 | 90.00 | -241653.118 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.283 | 12.514 | 20.778 | 90.00 | 90.00 | 90.00 | -2320.939 eV | 0.94% | 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.