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 | Pbca (61) | 13.078 | 27.385 | 19.071 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.737 | 27.236 | 18.961 | 90.00 | 90.00 | 90.00 | -4429.936 eV | 0.62% | Download CIF |
| MACE-OFF | Pbca (61) | 12.858 | 26.909 | 18.882 | 90.00 | 90.00 | 90.00 | -524390.502 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pbca (61) | 13.079 | 27.388 | 19.072 | 90.00 | 90.00 | 90.00 | -4417.303 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.768 | 25.878 | 19.393 | 90.00 | 90.00 | 90.00 | -4430.252 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.782 | 26.172 | 18.985 | 90.00 | 90.00 | 90.00 | -524390.999 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.014 | 26.391 | 19.464 | 90.00 | 90.00 | 90.00 | -4416.803 eV | 1.03% | 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.