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) | 6.660 | 16.815 | 8.049 | 90.00 | 96.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.485 | 16.492 | 7.788 | 90.00 | 99.29 | 90.00 | -622.935 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 6.585 | 16.557 | 7.932 | 90.00 | 97.26 | 90.00 | -84869.393 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 6.679 | 16.842 | 8.075 | 90.00 | 96.48 | 90.00 | -619.328 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.387 | 16.353 | 7.983 | 90.00 | 101.00 | 90.00 | -622.856 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.749 | 16.544 | 7.681 | 90.00 | 95.75 | 90.00 | -84869.414 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.304 | 17.037 | 7.745 | 90.00 | 90.56 | 90.00 | -619.007 eV | 3.01% | 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.