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) | 8.448 | 9.007 | 24.056 | 90.00 | 107.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.979 | 8.661 | 22.785 | 90.00 | 105.14 | 90.00 | -1086.350 eV | 2.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.374 | 9.015 | 24.017 | 90.00 | 107.80 | 90.00 | -200315.266 kJ/mol | 0.26% | Download CIF |
| UMA | P21/c (14) | 8.535 | 9.083 | 24.305 | 90.00 | 107.09 | 90.00 | -1081.992 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.745 | 8.692 | 23.373 | 90.00 | 106.55 | 90.00 | -1085.887 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.167 | 9.025 | 24.532 | 90.00 | 108.74 | 90.00 | -200315.311 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.637 | 9.100 | 24.187 | 90.00 | 107.40 | 90.00 | -1081.971 eV | 0.67% | 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.