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) | 16.079 | 8.079 | 12.206 | 90.00 | 104.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.852 | 7.807 | 12.207 | 90.00 | 103.99 | 90.00 | -1053.767 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 15.894 | 7.943 | 12.118 | 90.00 | 104.50 | 90.00 | -120447.689 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 16.056 | 8.066 | 12.161 | 90.00 | 103.86 | 90.00 | -1047.629 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.874 | 7.785 | 12.231 | 90.00 | 104.48 | 90.00 | -1053.767 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.032 | 7.943 | 12.242 | 90.00 | 107.77 | 90.00 | -120447.921 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.254 | 8.087 | 12.399 | 90.00 | 108.15 | 90.00 | -1047.517 eV | 0.80% | 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.