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) | 5.920 | 7.564 | 28.029 | 90.00 | 92.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.936 | 7.644 | 27.648 | 90.00 | 92.26 | 90.00 | -885.682 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 5.799 | 7.369 | 27.616 | 90.00 | 91.18 | 90.00 | -97388.654 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 5.890 | 7.626 | 27.895 | 90.00 | 92.26 | 90.00 | -883.154 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.723 | 7.797 | 28.373 | 90.00 | 91.76 | 90.00 | -885.462 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.514 | 7.566 | 28.701 | 90.00 | 90.39 | 90.00 | -97388.531 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.679 | 7.792 | 28.372 | 90.00 | 92.03 | 90.00 | -883.089 eV | 1.41% | 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.