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) | 6.910 | 9.160 | 17.650 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.749 | 9.117 | 17.368 | 90.00 | 90.00 | 90.00 | -764.100 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.719 | 8.838 | 17.370 | 90.00 | 90.00 | 90.00 | -100670.834 kJ/mol | 1.31% | Download CIF |
| UMA Best | P212121 (19) | 6.907 | 9.161 | 17.647 | 90.00 | 90.00 | 90.00 | -761.257 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.792 | 9.103 | 17.353 | 90.00 | 90.00 | 90.00 | -763.682 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.667 | 8.896 | 17.690 | 90.00 | 90.00 | 90.00 | -100670.743 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.816 | 9.179 | 17.844 | 90.00 | 90.00 | 90.00 | -761.177 eV | 0.44% | 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.