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) | 9.497 | 18.827 | 6.964 | 90.00 | 90.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.249 | 18.943 | 7.022 | 90.00 | 90.43 | 90.00 | -817.005 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 9.224 | 18.745 | 6.734 | 90.00 | 90.51 | 90.00 | -69362.547 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 9.494 | 18.881 | 6.964 | 90.00 | 90.45 | 90.00 | -815.041 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.845 | 18.802 | 7.224 | 90.00 | 101.79 | 90.00 | -817.055 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.653 | 18.880 | 7.064 | 90.00 | 104.07 | 90.00 | -69362.574 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.794 | 18.902 | 7.287 | 90.00 | 103.57 | 90.00 | -814.911 eV | 3.29% | 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.