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) | 36.980 | 10.552 | 13.016 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 36.557 | 10.462 | 12.424 | 90.00 | 90.00 | 90.00 | -3266.149 eV | 1.09% | Download CIF |
| MACE-OFF | Pbcn (60) | 36.812 | 10.253 | 12.875 | 90.00 | 90.00 | 90.00 | -373241.359 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbcn (60) | 36.860 | 10.505 | 12.965 | 90.00 | 90.00 | 90.00 | -3249.155 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbcn (60) | 36.932 | 10.255 | 12.467 | 90.00 | 90.00 | 90.00 | -3266.098 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 36.651 | 10.085 | 12.738 | 90.00 | 90.00 | 90.00 | -373241.568 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pbcn (60) | 37.069 | 10.253 | 12.745 | 90.00 | 90.00 | 90.00 | -3249.101 eV | 0.86% | 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.