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) | 7.183 | 11.655 | 14.407 | 90.00 | 108.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.117 | 11.563 | 14.201 | 90.00 | 108.60 | 90.00 | -720.976 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.986 | 11.225 | 13.921 | 90.00 | 106.57 | 90.00 | -93298.963 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 7.184 | 11.663 | 14.418 | 90.00 | 108.27 | 90.00 | -718.507 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.091 | 11.645 | 13.772 | 90.00 | 105.88 | 90.00 | -720.963 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.175 | 11.111 | 13.362 | 90.00 | 103.43 | 90.00 | -93299.018 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.256 | 11.666 | 14.016 | 90.00 | 104.67 | 90.00 | -718.460 eV | 0.98% | 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.