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) | 9.695 | 25.079 | 12.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.544 | 25.288 | 11.814 | 90.00 | 90.00 | 90.00 | -1924.785 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 9.962 | 24.631 | 12.242 | 90.00 | 90.00 | 90.00 | -299291.992 kJ/mol | 0.98% | Download CIF |
| UMA | Pbca (61) | 9.872 | 24.816 | 12.439 | 90.00 | 90.00 | 90.00 | -1920.091 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.238 | 26.168 | 11.927 | 90.00 | 90.00 | 90.00 | -1924.616 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.327 | 26.033 | 12.244 | 90.00 | 90.00 | 90.00 | -299290.176 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 9.790 | 25.141 | 12.318 | 90.00 | 90.00 | 90.00 | -1919.962 eV | 0.33% | 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.