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) | 6.803 | 11.399 | 12.260 | 90.00 | 92.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.629 | 10.938 | 11.795 | 90.00 | 92.66 | 90.00 | -619.240 eV | 1.75% | Download CIF |
| MACE-OFF | P21 (4) | 6.667 | 11.125 | 11.863 | 90.00 | 91.38 | 90.00 | -62434.641 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21 (4) | 6.795 | 11.384 | 12.233 | 90.00 | 92.48 | 90.00 | -617.038 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 6.500 | 11.206 | 11.734 | 90.00 | 90.72 | 90.00 | -619.141 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.555 | 11.353 | 11.889 | 90.00 | 91.37 | 90.00 | -62434.480 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 6.684 | 11.563 | 12.163 | 90.00 | 90.79 | 90.00 | -616.905 eV | 0.82% | 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.