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 | P21/c (14) | 10.107 | 6.342 | 12.333 | 90.00 | 110.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.267 | 5.948 | 11.364 | 90.00 | 109.42 | 90.00 | -498.561 eV | 2.68% | Download CIF |
| MACE-OFF | P21/c (14) | 9.922 | 6.163 | 11.952 | 90.00 | 110.01 | 90.00 | -41767.814 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 10.058 | 6.300 | 12.265 | 90.00 | 110.21 | 90.00 | -495.864 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.294 | 5.951 | 11.353 | 90.00 | 109.52 | 90.00 | -498.557 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.059 | 6.153 | 11.880 | 90.00 | 109.45 | 90.00 | -41767.795 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.187 | 6.265 | 12.084 | 90.00 | 110.22 | 90.00 | -495.835 eV | 0.67% | 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.