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) | 16.686 | 11.056 | 12.945 | 90.00 | 105.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.600 | 10.784 | 12.818 | 90.00 | 105.03 | 90.00 | -1553.329 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 16.389 | 10.991 | 12.695 | 90.00 | 105.63 | 90.00 | -164787.410 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 16.690 | 11.060 | 12.950 | 90.00 | 105.52 | 90.00 | -1546.652 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.615 | 10.777 | 12.776 | 90.00 | 104.53 | 90.00 | -1553.335 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.264 | 11.021 | 12.700 | 90.00 | 104.96 | 90.00 | -164787.406 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.573 | 11.114 | 12.966 | 90.00 | 101.24 | 90.00 | -1546.324 eV | 0.62% | 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.