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) | 14.166 | 14.050 | 20.592 | 90.00 | 126.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.095 | 13.722 | 20.531 | 90.00 | 126.29 | 90.00 | -2231.218 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 13.904 | 13.734 | 20.172 | 90.00 | 126.89 | 90.00 | -236861.280 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 14.168 | 14.051 | 20.596 | 90.00 | 126.67 | 90.00 | -2222.415 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.019 | 13.605 | 20.313 | 90.00 | 124.99 | 90.00 | -2231.118 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.913 | 13.543 | 20.123 | 90.00 | 125.45 | 90.00 | -236861.032 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.097 | 13.879 | 20.423 | 90.00 | 125.33 | 90.00 | -2222.321 eV | 0.55% | 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.