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) | 7.642 | 8.792 | 18.375 | 90.00 | 112.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.779 | 8.930 | 17.375 | 90.00 | 113.78 | 90.00 | -765.991 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.525 | 8.427 | 18.021 | 90.00 | 114.00 | 90.00 | -83054.073 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 7.591 | 8.715 | 18.301 | 90.00 | 113.46 | 90.00 | -761.546 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.785 | 8.930 | 17.376 | 90.00 | 113.78 | 90.00 | -765.993 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.481 | 8.378 | 18.114 | 90.00 | 113.99 | 90.00 | -83054.078 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.523 | 8.642 | 18.638 | 90.00 | 113.81 | 90.00 | -761.494 eV | 0.86% | 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.