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) | 13.833 | 19.416 | 16.333 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.694 | 19.639 | 15.434 | 90.00 | 90.00 | 90.00 | -2950.782 eV | 1.28% | Download CIF |
| MACE-OFF | Pbca (61) | 13.683 | 19.252 | 15.695 | 90.00 | 90.00 | 90.00 | -307547.963 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 13.800 | 19.406 | 16.278 | 90.00 | 90.00 | 90.00 | -2939.103 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.714 | 19.603 | 15.479 | 90.00 | 90.00 | 90.00 | -2950.759 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.816 | 19.243 | 15.828 | 90.00 | 90.00 | 90.00 | -307547.503 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.836 | 19.424 | 16.203 | 90.00 | 90.00 | 90.00 | -2938.866 eV | 0.14% | 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.