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 | P21/c (14) | 12.953 | 6.741 | 18.728 | 90.00 | 131.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.953 | 6.741 | 18.728 | 90.00 | 131.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.729 | 6.670 | 18.572 | 90.00 | 131.85 | 90.00 | -142544.996 kJ/mol | 0.68% | Download CIF |
| UMA | P21/c (14) | 13.195 | 6.848 | 18.974 | 90.00 | 130.69 | 90.00 | -726.636 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.953 | 6.741 | 18.728 | 90.00 | 131.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.937 | 6.705 | 18.111 | 90.00 | 129.91 | 90.00 | -142544.869 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.245 | 6.794 | 18.512 | 90.00 | 128.94 | 90.00 | -726.515 eV | 0.89% | 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.