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 | P-1 (2) | 7.333 | 8.636 | 11.768 | 75.31 | 73.83 | 89.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.859 | 8.975 | 10.954 | 100.27 | 110.60 | 100.05 | -473.133 eV | 9.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.161 | 8.316 | 11.443 | 76.06 | 74.87 | 89.02 | -48825.201 kJ/mol | 1.70% | Download CIF |
| UMA Best | P-1 (2) | 7.289 | 8.554 | 11.664 | 75.10 | 73.84 | 89.92 | -472.344 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.538 | 9.027 | 10.928 | 71.92 | 77.92 | 82.34 | -473.145 eV | 3.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.692 | 8.753 | 11.373 | 72.75 | 87.49 | 84.85 | -48825.004 kJ/mol | 4.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.851 | 8.857 | 11.713 | 72.85 | 84.53 | 87.43 | -472.148 eV | 3.03% | 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.