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) | 7.254 | 14.037 | 8.597 | 90.00 | 103.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.261 | 14.037 | 8.610 | 90.00 | 103.83 | 90.00 | -582.183 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.238 | 13.860 | 8.377 | 90.00 | 105.11 | 90.00 | -78428.427 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 7.256 | 14.047 | 8.598 | 90.00 | 103.70 | 90.00 | -579.890 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.313 | 14.080 | 8.500 | 90.00 | 103.78 | 90.00 | -582.206 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.898 | 13.840 | 7.676 | 90.00 | 99.12 | 90.00 | -78428.406 kJ/mol | 3.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.425 | 13.944 | 8.225 | 90.00 | 102.84 | 90.00 | -579.894 eV | 1.30% | 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.