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) | 7.059 | 23.848 | 7.227 | 90.00 | 114.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.909 | 23.623 | 7.173 | 90.00 | 115.49 | 90.00 | -769.619 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.037 | 23.760 | 6.841 | 90.00 | 113.50 | 90.00 | -88975.318 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.052 | 23.782 | 7.202 | 90.00 | 114.37 | 90.00 | -765.225 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.873 | 23.492 | 7.331 | 90.00 | 116.79 | 90.00 | -769.479 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.012 | 23.707 | 7.038 | 90.00 | 116.24 | 90.00 | -88975.281 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.041 | 23.815 | 7.268 | 90.00 | 115.81 | 90.00 | -765.091 eV | 0.30% | 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.