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) | 4.978 | 10.114 | 30.572 | 92.07 | 90.09 | 91.06 | - | - | Download CIF |
| MACE | P-1 (2) | 4.921 | 10.043 | 30.213 | 91.45 | 90.35 | 90.96 | -1056.190 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 4.947 | 9.866 | 29.423 | 88.86 | 89.87 | 88.86 | -116440.206 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 4.978 | 10.118 | 30.586 | 92.03 | 90.09 | 91.06 | -1052.954 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.961 | 10.066 | 29.238 | 88.72 | 89.17 | 88.66 | -1056.191 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.941 | 9.953 | 29.257 | 88.00 | 89.89 | 88.49 | -116440.200 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.966 | 10.267 | 30.039 | 89.52 | 89.96 | 88.34 | -1052.895 eV | 1.08% | 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.