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) | 7.973 | 35.184 | 9.578 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.384 | 35.767 | 9.403 | 90.00 | 90.00 | 90.00 | -1801.437 eV | 1.81% | Download CIF |
| MACE-OFF | Pbca (61) | 7.352 | 34.931 | 9.360 | 90.00 | 90.00 | 90.00 | -171756.938 kJ/mol | 1.80% | Download CIF |
| UMA Best | Pbca (61) | 7.761 | 35.400 | 9.564 | 90.00 | 90.00 | 90.00 | -1794.760 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.355 | 35.316 | 9.579 | 90.00 | 90.00 | 90.00 | -1801.182 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.343 | 34.820 | 9.559 | 90.00 | 90.00 | 90.00 | -171756.812 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.663 | 35.171 | 9.724 | 90.00 | 90.00 | 90.00 | -1794.615 eV | 0.91% | 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.