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) | 13.933 | 5.854 | 18.913 | 90.00 | 109.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.120 | 5.692 | 19.236 | 90.00 | 107.00 | 90.00 | -976.263 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 13.871 | 5.561 | 17.948 | 90.00 | 107.92 | 90.00 | -98197.601 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 13.797 | 5.791 | 18.897 | 90.00 | 109.27 | 90.00 | -971.474 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.184 | 5.678 | 19.193 | 90.00 | 107.16 | 90.00 | -976.262 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.925 | 5.571 | 17.902 | 90.00 | 107.92 | 90.00 | -98197.596 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.037 | 5.773 | 18.262 | 90.00 | 108.56 | 90.00 | -971.458 eV | 1.01% | 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.