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) | 9.068 | 20.042 | 11.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.932 | 19.104 | 10.595 | 90.00 | 90.00 | 90.00 | -1364.130 eV | 1.78% | Download CIF |
| MACE-OFF | Pbca (61) | 9.078 | 18.944 | 10.975 | 90.00 | 90.00 | 90.00 | -196550.142 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 9.051 | 20.044 | 11.091 | 90.00 | 90.00 | 90.00 | -1361.256 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.928 | 19.105 | 10.634 | 90.00 | 90.00 | 90.00 | -1364.117 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.058 | 19.160 | 11.017 | 90.00 | 90.00 | 90.00 | -196550.069 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.035 | 20.176 | 11.091 | 90.00 | 90.00 | 90.00 | -1360.931 eV | 0.18% | 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.