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 | Pna21 (33) | 12.335 | 9.636 | 5.738 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.911 | 9.845 | 5.578 | 90.00 | 90.00 | 90.00 | -443.866 eV | 1.40% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.221 | 9.032 | 5.954 | 90.00 | 90.00 | 90.00 | -79790.570 kJ/mol | 1.83% | Download CIF |
| UMA Best | Pna21 (33) | 12.402 | 9.690 | 5.763 | 90.00 | 90.00 | 90.00 | -441.926 eV | 0.25% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.962 | 10.027 | 5.471 | 90.00 | 90.00 | 90.00 | -443.868 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.225 | 9.025 | 5.956 | 90.00 | 90.00 | 90.00 | -79790.570 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.826 | 10.122 | 5.295 | 90.00 | 90.00 | 90.00 | -441.861 eV | 2.79% | 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.