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) | 8.507 | 10.792 | 11.849 | 90.00 | 106.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.056 | 10.866 | 11.367 | 90.00 | 96.73 | 90.00 | -706.993 eV | 2.81% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.488 | 10.806 | 11.753 | 90.00 | 107.08 | 90.00 | -123443.875 kJ/mol | 0.22% | Download CIF |
| UMA | P21/c (14) | 8.703 | 10.818 | 12.097 | 90.00 | 106.66 | 90.00 | -700.337 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.054 | 10.894 | 11.354 | 90.00 | 96.47 | 90.00 | -706.995 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.447 | 10.831 | 11.841 | 90.00 | 108.65 | 90.00 | -123443.833 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.704 | 11.130 | 11.774 | 90.00 | 107.40 | 90.00 | -699.519 eV | 1.07% | 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.