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) | 14.269 | 16.787 | 3.859 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.018 | 16.653 | 3.855 | 90.00 | 90.00 | 90.00 | -645.033 eV | 0.44% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.997 | 16.616 | 3.813 | 90.00 | 90.00 | 90.00 | -74639.572 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pna21 (33) | 14.271 | 16.792 | 3.861 | 90.00 | 90.00 | 90.00 | -642.016 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.114 | 16.472 | 3.807 | 90.00 | 90.00 | 90.00 | -645.057 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.995 | 16.445 | 3.836 | 90.00 | 90.00 | 90.00 | -74639.602 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.197 | 16.860 | 3.838 | 90.00 | 90.00 | 90.00 | -642.028 eV | 0.25% | 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.