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) | 10.588 | 5.945 | 11.706 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.651 | 5.796 | 11.754 | 90.00 | 104.49 | 90.00 | -464.474 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.784 | 5.943 | 10.783 | 90.00 | 104.79 | 90.00 | -73192.128 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 10.753 | 5.958 | 11.824 | 90.00 | 101.47 | 90.00 | -462.047 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.884 | 5.796 | 11.571 | 90.00 | 105.12 | 90.00 | -464.400 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.795 | 5.957 | 10.882 | 90.00 | 104.66 | 90.00 | -73192.117 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.918 | 5.967 | 11.611 | 90.00 | 101.54 | 90.00 | -462.034 eV | 0.74% | 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.