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) | 13.126 | 10.874 | 9.406 | 90.00 | 98.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.912 | 10.649 | 9.287 | 90.00 | 98.81 | 90.00 | -848.310 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 12.818 | 10.796 | 9.156 | 90.00 | 101.37 | 90.00 | -99572.188 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 13.002 | 10.722 | 9.321 | 90.00 | 98.85 | 90.00 | -845.976 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.055 | 10.549 | 9.353 | 90.00 | 105.69 | 90.00 | -848.482 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.132 | 11.016 | 8.921 | 90.00 | 105.94 | 90.00 | -99572.212 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.578 | 11.130 | 8.939 | 90.00 | 106.13 | 90.00 | -845.770 eV | 2.46% | 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.