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 | P212121 (19) | 6.160 | 7.902 | 24.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.138 | 7.898 | 24.051 | 90.00 | 90.00 | 90.00 | -754.431 eV | 0.19% | Download CIF |
| MACE-OFF | P212121 (19) | 6.084 | 7.746 | 23.918 | 90.00 | 90.00 | 90.00 | -117306.521 kJ/mol | 0.75% | Download CIF |
| UMA | P212121 (19) | 6.198 | 7.953 | 24.379 | 90.00 | 90.00 | 90.00 | -748.806 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.981 | 8.124 | 23.978 | 90.00 | 90.00 | 90.00 | -754.384 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.953 | 7.886 | 23.949 | 90.00 | 90.00 | 90.00 | -117306.538 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.132 | 8.065 | 24.424 | 90.00 | 90.00 | 90.00 | -748.798 eV | 0.55% | 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.