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) | 9.878 | 15.897 | 11.947 | 90.00 | 92.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.599 | 15.586 | 12.005 | 90.00 | 91.51 | 90.00 | -1263.302 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.650 | 15.405 | 11.680 | 90.00 | 92.55 | 90.00 | -124820.293 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 9.844 | 15.715 | 11.828 | 90.00 | 92.41 | 90.00 | -1256.636 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.638 | 15.587 | 12.082 | 90.00 | 90.94 | 90.00 | -1263.220 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.503 | 15.158 | 11.922 | 90.00 | 91.19 | 90.00 | -124820.294 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.738 | 15.583 | 11.918 | 90.00 | 90.96 | 90.00 | -1256.706 eV | 0.77% | 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.