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) | 12.065 | 11.414 | 17.888 | 90.00 | 129.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.895 | 11.272 | 17.860 | 90.00 | 131.29 | 90.00 | -1313.022 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.033 | 11.296 | 17.683 | 90.00 | 129.77 | 90.00 | -153320.807 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 12.084 | 11.407 | 17.920 | 90.00 | 129.85 | 90.00 | -1307.080 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.986 | 11.348 | 17.950 | 90.00 | 131.50 | 90.00 | -1312.785 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.060 | 11.236 | 17.984 | 90.00 | 130.22 | 90.00 | -153320.790 kJ/mol | 0.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.159 | 11.350 | 18.333 | 90.00 | 130.79 | 90.00 | -1306.817 eV | 0.73% | 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.