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) | 7.483 | 13.791 | 42.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.463 | 13.533 | 41.712 | 90.00 | 90.00 | 90.00 | -2792.564 eV | 0.78% | Download CIF |
| MACE-OFF | Pbca (61) | 7.179 | 13.566 | 42.181 | 90.00 | 90.00 | 90.00 | -281719.787 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pbca (61) | 7.484 | 13.794 | 42.799 | 90.00 | 90.00 | 90.00 | -2783.130 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.444 | 13.595 | 41.892 | 90.00 | 90.00 | 90.00 | -2792.489 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.243 | 13.589 | 42.325 | 90.00 | 90.00 | 90.00 | -281719.571 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.560 | 13.621 | 42.500 | 90.00 | 90.00 | 90.00 | -2782.912 eV | 0.49% | 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.