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 | P42/n (86) | 13.979 | 13.979 | 8.273 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 13.864 | 13.864 | 8.257 | 90.00 | 90.00 | 90.00 | -1033.770 eV | 0.31% | Download CIF |
| MACE-OFF | P42/n (86) | 13.713 | 13.713 | 8.194 | 90.00 | 90.00 | 90.00 | -191748.285 kJ/mol | 0.79% | Download CIF |
| UMA Best | P42/n (86) | 14.068 | 14.068 | 8.294 | 90.00 | 90.00 | 90.00 | -1029.071 eV | 0.25% | Download CIF |
| GAFF+MACE | P42/n (86) | 13.860 | 13.860 | 8.257 | 90.00 | 90.00 | 90.00 | -1033.770 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 13.829 | 13.829 | 8.264 | 90.00 | 90.00 | 90.00 | -191748.322 kJ/mol | 0.37% | Download CIF |
| GAFF+UMA | P42/n (86) | 14.131 | 14.131 | 8.281 | 90.00 | 90.00 | 90.00 | -1029.041 eV | 0.38% | 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.