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) | 9.169 | 11.332 | 11.546 | 90.00 | 102.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.032 | 11.073 | 11.450 | 90.00 | 102.07 | 90.00 | -775.014 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 9.163 | 11.139 | 11.424 | 90.00 | 102.92 | 90.00 | -85351.948 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 9.187 | 11.328 | 11.549 | 90.00 | 102.64 | 90.00 | -772.744 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.021 | 11.206 | 11.342 | 90.00 | 101.56 | 90.00 | -774.960 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.052 | 11.291 | 11.233 | 90.00 | 102.43 | 90.00 | -85351.904 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.176 | 11.302 | 11.372 | 90.00 | 102.30 | 90.00 | -772.668 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.