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) | 9.633 | 9.979 | 13.038 | 90.00 | 108.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.573 | 10.113 | 12.667 | 90.00 | 110.48 | 90.00 | -811.609 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 9.299 | 9.885 | 12.750 | 90.00 | 107.97 | 90.00 | -89082.007 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 9.576 | 9.925 | 12.949 | 90.00 | 108.27 | 90.00 | -809.388 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.499 | 10.214 | 12.670 | 90.00 | 111.09 | 90.00 | -811.624 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.482 | 9.529 | 12.949 | 90.00 | 107.62 | 90.00 | -89081.983 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.772 | 9.549 | 13.252 | 90.00 | 109.59 | 90.00 | -809.286 eV | 1.35% | 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.