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) | 12.727 | 10.842 | 12.377 | 90.00 | 92.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.185 | 10.654 | 11.661 | 90.00 | 92.94 | 90.00 | -1122.325 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 11.791 | 9.829 | 10.547 | 90.00 | 90.53 | 90.00 | -98763.553 kJ/mol | 5.40% | Download CIF |
| UMA Best | P21/c (14) | 12.695 | 10.604 | 12.349 | 90.00 | 91.57 | 90.00 | -1115.974 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.549 | 10.801 | 11.750 | 90.00 | 93.74 | 90.00 | -1122.205 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.912 | 10.609 | 12.148 | 90.00 | 92.37 | 90.00 | -100572.668 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.425 | 10.759 | 12.413 | 90.00 | 92.92 | 90.00 | -1115.947 eV | 0.64% | 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.