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) | 7.685 | 21.460 | 9.755 | 90.00 | 125.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.768 | 21.356 | 9.783 | 90.00 | 126.80 | 90.00 | -928.009 eV | 0.42% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.708 | 21.548 | 9.762 | 90.00 | 125.68 | 90.00 | -119960.399 kJ/mol | 0.13% | Download CIF |
| UMA | P21/c (14) | 7.788 | 21.608 | 9.922 | 90.00 | 125.59 | 90.00 | -923.544 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.782 | 21.360 | 9.741 | 90.00 | 126.48 | 90.00 | -927.994 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.726 | 21.531 | 9.690 | 90.00 | 125.35 | 90.00 | -119960.397 kJ/mol | 0.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.763 | 21.627 | 9.917 | 90.00 | 125.53 | 90.00 | -923.440 eV | 0.59% | 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.