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 | Pbca (61) | 9.288 | 13.307 | 12.900 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.216 | 12.529 | 12.665 | 90.00 | 90.00 | 90.00 | -944.094 eV | 2.94% | Download CIF |
| MACE-OFF | Pbca (61) | 8.343 | 13.955 | 13.018 | 90.00 | 90.00 | 90.00 | -135338.308 kJ/mol | 2.66% | Download CIF |
| UMA Best | Pbca (61) | 9.293 | 13.315 | 12.907 | 90.00 | 90.00 | 90.00 | -944.084 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.914 | 14.396 | 12.660 | 90.00 | 90.00 | 90.00 | -943.879 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.137 | 14.630 | 12.925 | 90.00 | 90.00 | 90.00 | -135338.077 kJ/mol | 3.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.829 | 14.343 | 12.890 | 90.00 | 90.00 | 90.00 | -943.974 eV | 2.13% | 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.