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) | 6.799 | 13.256 | 14.551 | 90.00 | 107.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.546 | 13.217 | 14.005 | 90.00 | 107.92 | 90.00 | -815.769 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 6.688 | 13.095 | 14.132 | 90.00 | 107.38 | 90.00 | -125631.772 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 6.762 | 13.309 | 14.604 | 90.00 | 107.90 | 90.00 | -806.024 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.370 | 13.381 | 13.713 | 90.00 | 104.07 | 90.00 | -816.271 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.681 | 13.139 | 13.973 | 90.00 | 106.58 | 90.00 | -125631.775 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.740 | 13.357 | 14.550 | 90.00 | 107.58 | 90.00 | -806.018 eV | 0.28% | 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.