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 (4) | 13.825 | 5.846 | 20.934 | 90.00 | 93.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.699 | 5.682 | 20.692 | 90.00 | 93.73 | 90.00 | -1116.021 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 13.587 | 5.637 | 20.829 | 90.00 | 93.69 | 90.00 | -112879.246 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 13.827 | 5.845 | 20.941 | 90.00 | 93.97 | 90.00 | -1112.817 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 13.767 | 5.682 | 20.522 | 90.00 | 92.86 | 90.00 | -1116.029 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.477 | 5.626 | 20.498 | 90.00 | 93.14 | 90.00 | -112879.371 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 13.849 | 5.777 | 20.643 | 90.00 | 92.63 | 90.00 | -1112.715 eV | 0.58% | 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.