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) | 7.879 | 8.741 | 18.028 | 90.00 | 91.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.142 | 8.825 | 17.921 | 90.00 | 93.27 | 90.00 | -837.390 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.822 | 8.432 | 17.477 | 90.00 | 92.11 | 90.00 | -95545.403 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.859 | 8.721 | 17.957 | 90.00 | 91.39 | 90.00 | -833.214 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.146 | 8.828 | 17.907 | 90.00 | 93.30 | 90.00 | -837.391 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.896 | 8.388 | 17.395 | 90.00 | 91.46 | 90.00 | -95545.396 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.005 | 8.616 | 17.737 | 90.00 | 90.41 | 90.00 | -833.143 eV | 0.87% | 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.