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) | 11.791 | 6.792 | 11.576 | 90.00 | 94.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.817 | 6.752 | 11.387 | 90.00 | 94.48 | 90.00 | -639.637 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.470 | 6.516 | 11.530 | 90.00 | 92.92 | 90.00 | -54353.347 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 11.800 | 6.796 | 11.586 | 90.00 | 94.47 | 90.00 | -637.676 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.976 | 6.866 | 11.696 | 90.00 | 93.82 | 90.00 | -639.108 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.864 | 6.781 | 10.921 | 90.00 | 93.74 | 90.00 | -54352.697 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 11.111 | 6.971 | 11.980 | 90.00 | 94.64 | 90.00 | -637.678 eV | 1.99% | 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.