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) | 12.021 | 9.976 | 7.620 | 90.00 | 105.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.361 | 9.873 | 7.734 | 90.00 | 104.65 | 90.00 | -535.187 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 11.948 | 9.895 | 7.068 | 90.00 | 102.99 | 90.00 | -78284.244 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 12.032 | 9.972 | 7.623 | 90.00 | 105.51 | 90.00 | -534.825 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.155 | 9.848 | 7.898 | 90.00 | 104.46 | 90.00 | -535.206 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.990 | 9.884 | 7.038 | 90.00 | 103.35 | 90.00 | -78284.235 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.346 | 9.880 | 7.542 | 90.00 | 106.66 | 90.00 | -534.722 eV | 0.89% | 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.