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) | 7.949 | 18.386 | 8.333 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.718 | 11.237 | 14.888 | 90.00 | 90.00 | 90.00 | -770.685 eV | 21.20% | Download CIF |
| MACE-OFF | Pbca (61) | 7.861 | 18.294 | 8.363 | 90.00 | 90.00 | 90.00 | -158336.930 kJ/mol | 0.33% | Download CIF |
| UMA | Pbca (61) | 8.085 | 18.910 | 8.635 | 90.00 | 90.00 | 90.00 | -779.252 eV | 1.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.720 | 11.233 | 14.889 | 90.00 | 90.00 | 90.00 | -770.684 eV | 21.21% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 7.896 | 18.257 | 8.372 | 90.00 | 90.00 | 90.00 | -158336.924 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.398 | 18.490 | 8.605 | 90.00 | 90.00 | 90.00 | -779.209 eV | 1.58% | 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.