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) | 9.754 | 12.694 | 12.797 | 100.18 | 111.39 | 111.52 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.553 | 12.502 | 12.767 | 100.05 | 111.77 | 112.32 | -841.932 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 9.540 | 12.064 | 12.381 | 100.70 | 107.46 | 112.52 | -85599.613 kJ/mol | 2.24% | Download CIF |
| UMA | P-1 (2) | 9.655 | 12.512 | 12.600 | 99.76 | 111.15 | 112.32 | -837.961 eV | 0.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.579 | 12.242 | 12.727 | 99.44 | 112.00 | 111.78 | -841.895 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.430 | 12.158 | 12.466 | 64.12 | 68.13 | 67.37 | -85599.545 kJ/mol | 13.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.589 | 12.385 | 12.600 | 64.82 | 67.91 | 69.03 | -837.946 eV | 12.18% | 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.