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) | 9.033 | 10.898 | 12.423 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.876 | 11.283 | 11.863 | 90.00 | 90.00 | 90.00 | -760.775 eV | 1.63% | Download CIF |
| MACE-OFF Best | Pbca (61) | 9.023 | 10.704 | 12.378 | 90.00 | 90.00 | 90.00 | -134888.738 kJ/mol | 0.38% | Download CIF |
| UMA | Pbca (61) | 9.254 | 11.121 | 12.345 | 90.00 | 90.00 | 90.00 | -756.374 eV | 0.85% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.887 | 11.239 | 11.864 | 90.00 | 90.00 | 90.00 | -760.770 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.811 | 12.289 | 12.891 | 90.00 | 90.00 | 90.00 | -134887.404 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.158 | 12.169 | 10.240 | 90.00 | 90.00 | 90.00 | -756.294 eV | 6.95% | 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.