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) | 17.784 | 8.048 | 21.720 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.323 | 8.427 | 21.346 | 90.00 | 90.00 | 90.00 | -2222.300 eV | 1.50% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.377 | 8.024 | 21.480 | 90.00 | 90.00 | 90.00 | -232277.600 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pbcn (60) | 17.827 | 8.041 | 21.676 | 90.00 | 90.00 | 90.00 | -2214.991 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.082 | 8.204 | 22.073 | 90.00 | 90.00 | 90.00 | -2221.773 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.627 | 8.026 | 21.762 | 90.00 | 90.00 | 90.00 | -232276.791 kJ/mol | 0.23% | Download CIF |
| GAFF+UMA | Pbcn (60) | 18.101 | 7.978 | 21.848 | 90.00 | 90.00 | 90.00 | -2214.446 eV | 0.54% | 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.