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) | 17.317 | 7.071 | 11.349 | 90.00 | 90.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.069 | 7.158 | 11.328 | 90.00 | 92.71 | 90.00 | -996.466 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 17.235 | 6.959 | 11.167 | 90.00 | 90.14 | 90.00 | -108111.404 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 17.318 | 7.071 | 11.351 | 90.00 | 90.77 | 90.00 | -991.691 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.097 | 7.167 | 11.232 | 90.00 | 93.07 | 90.00 | -996.418 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.211 | 6.967 | 11.134 | 90.00 | 90.44 | 90.00 | -108111.399 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.275 | 7.111 | 11.292 | 90.00 | 92.04 | 90.00 | -991.686 eV | 0.34% | 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.