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 | P-1 (2) | 6.685 | 8.756 | 11.921 | 79.81 | 81.84 | 69.88 | - | - | Download CIF |
| MACE | P-1 (2) | 6.923 | 8.722 | 12.391 | 79.02 | 82.20 | 70.81 | -438.871 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 6.432 | 8.583 | 11.713 | 77.86 | 84.57 | 74.72 | -73064.184 kJ/mol | 2.13% | Download CIF |
| UMA Best | P-1 (2) | 6.722 | 8.749 | 11.977 | 79.92 | 81.86 | 69.96 | -435.591 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.843 | 8.723 | 12.753 | 77.81 | 87.09 | 69.83 | -438.876 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.286 | 8.617 | 12.338 | 81.85 | 83.81 | 68.78 | -73064.059 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.814 | 8.718 | 11.997 | 79.96 | 82.12 | 68.28 | -435.589 eV | 0.69% | 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.