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) | 15.128 | 7.604 | 15.962 | 90.00 | 102.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.784 | 7.524 | 15.680 | 90.00 | 102.48 | 90.00 | -1187.386 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 13.357 | 7.586 | 15.603 | 90.00 | 102.39 | 90.00 | -139520.552 kJ/mol | 2.38% | Download CIF |
| UMA Best | P21/c (14) | 15.112 | 7.593 | 15.948 | 90.00 | 102.70 | 90.00 | -1182.888 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.749 | 7.491 | 15.739 | 90.00 | 103.00 | 90.00 | -1187.354 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.959 | 7.405 | 15.815 | 90.00 | 103.87 | 90.00 | -140673.844 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.126 | 7.518 | 15.929 | 90.00 | 103.27 | 90.00 | -1182.737 eV | 0.29% | 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.