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) | 8.210 | 13.523 | 10.463 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.718 | 13.917 | 9.771 | 90.00 | 90.00 | 90.00 | -738.353 eV | 2.62% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.183 | 13.525 | 10.446 | 90.00 | 90.00 | 90.00 | -123113.876 kJ/mol | 0.08% | Download CIF |
| UMA | Pbca (61) | 8.379 | 13.726 | 10.681 | 90.00 | 90.00 | 90.00 | -737.307 eV | 0.94% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.583 | 13.930 | 9.962 | 90.00 | 90.00 | 90.00 | -738.225 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.915 | 13.969 | 10.709 | 90.00 | 90.00 | 90.00 | -123113.858 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.174 | 14.106 | 11.071 | 90.00 | 90.00 | 90.00 | -737.103 eV | 1.76% | 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.