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) | 7.698 | 7.241 | 20.162 | 90.00 | 92.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.670 | 7.197 | 19.784 | 90.00 | 91.37 | 90.00 | -736.581 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 7.533 | 7.034 | 19.740 | 90.00 | 90.76 | 90.00 | -89245.071 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 7.695 | 7.221 | 20.139 | 90.00 | 91.91 | 90.00 | -733.491 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 7.558 | 7.236 | 19.947 | 90.00 | 90.96 | 90.00 | -736.537 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.436 | 7.021 | 19.973 | 90.00 | 90.77 | 90.00 | -89245.060 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 7.582 | 7.212 | 20.285 | 90.00 | 91.26 | 90.00 | -733.480 eV | 0.49% | 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.