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) | 7.795 | 22.051 | 13.323 | 90.00 | 107.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.823 | 21.627 | 13.567 | 90.00 | 108.91 | 90.00 | -1431.016 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.630 | 21.922 | 12.994 | 90.00 | 107.15 | 90.00 | -162287.271 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 7.798 | 22.059 | 13.325 | 90.00 | 107.31 | 90.00 | -1423.463 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.753 | 21.790 | 13.461 | 90.00 | 109.14 | 90.00 | -1431.029 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.670 | 22.031 | 12.868 | 90.00 | 108.34 | 90.00 | -162287.297 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.790 | 22.369 | 13.212 | 90.00 | 108.22 | 90.00 | -1423.397 eV | 0.47% | 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.