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) | 6.936 | 17.283 | 20.657 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.527 | 18.025 | 19.611 | 90.00 | 90.00 | 90.00 | -1659.177 eV | 2.54% | Download CIF |
| MACE-OFF | Pbca (61) | 6.863 | 17.402 | 19.403 | 90.00 | 90.00 | 90.00 | -193776.405 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pbca (61) | 6.937 | 17.289 | 20.658 | 90.00 | 90.00 | 90.00 | -1659.963 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.944 | 17.374 | 19.155 | 90.00 | 90.00 | 90.00 | -1658.666 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.208 | 17.104 | 18.739 | 90.00 | 90.00 | 90.00 | -193776.443 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.993 | 17.325 | 20.017 | 90.00 | 90.00 | 90.00 | -1659.812 eV | 0.69% | 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.