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) | 9.201 | 13.258 | 12.864 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.384 | 13.298 | 12.728 | 90.00 | 90.00 | 90.00 | -944.001 eV | 0.56% | Download CIF |
| MACE-OFF | Pbca (61) | 8.344 | 13.954 | 13.018 | 90.00 | 90.00 | 90.00 | -135338.308 kJ/mol | 2.63% | Download CIF |
| UMA Best | Pbca (61) | 9.260 | 13.338 | 12.913 | 90.00 | 90.00 | 90.00 | -944.083 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.920 | 14.387 | 12.659 | 90.00 | 90.00 | 90.00 | -943.881 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.137 | 14.646 | 12.924 | 90.00 | 90.00 | 90.00 | -135338.065 kJ/mol | 3.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.843 | 14.324 | 12.884 | 90.00 | 90.00 | 90.00 | -943.974 eV | 2.01% | 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.