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) | 25.507 | 7.545 | 14.029 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 24.871 | 7.794 | 13.313 | 90.00 | 90.00 | 90.00 | -1810.517 eV | 1.82% | Download CIF |
| MACE-OFF | Pbcn (60) | 24.786 | 7.357 | 13.849 | 90.00 | 90.00 | 90.00 | -226441.347 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbcn (60) | 25.540 | 7.508 | 13.963 | 90.00 | 90.00 | 90.00 | -1805.777 eV | 0.18% | Download CIF |
| GAFF+MACE | Pbcn (60) | 24.849 | 7.796 | 13.330 | 90.00 | 90.00 | 90.00 | -1810.549 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 24.748 | 7.281 | 13.941 | 90.00 | 90.00 | 90.00 | -226441.398 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbcn (60) | 25.614 | 7.396 | 14.160 | 90.00 | 90.00 | 90.00 | -1805.529 eV | 0.55% | 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.