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) | 8.956 | 7.526 | 13.206 | 90.00 | 124.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.956 | 7.526 | 13.206 | 90.00 | 124.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.774 | 7.415 | 12.972 | 90.00 | 123.85 | 90.00 | -97424.020 kJ/mol | 0.89% | Download CIF |
| UMA | P21/c (14) | 9.086 | 7.659 | 13.417 | 90.00 | 124.00 | 90.00 | -447.424 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.956 | 7.526 | 13.206 | 90.00 | 124.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.777 | 7.441 | 12.882 | 90.00 | 123.82 | 90.00 | -97424.018 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 9.131 | 7.703 | 11.163 | 90.00 | 98.82 | 90.00 | -447.416 eV | 5.63% | 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.