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) | 14.910 | 3.898 | 23.647 | 90.00 | 111.42 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.893 | 3.891 | 23.658 | 90.00 | 112.30 | 90.00 | -897.266 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 14.605 | 3.808 | 23.372 | 90.00 | 111.38 | 90.00 | -99261.917 kJ/mol | 0.92% | Download CIF |
| UMA | P21/c (14) | 14.689 | 3.944 | 23.705 | 90.00 | 111.40 | 90.00 | -893.010 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.339 | 4.808 | 23.516 | 90.00 | 112.10 | 90.00 | -896.546 eV | 6.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.696 | 4.837 | 23.161 | 90.00 | 110.37 | 90.00 | -99261.963 kJ/mol | 8.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.483 | 5.112 | 23.930 | 90.00 | 111.53 | 90.00 | -892.824 eV | 9.23% | 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.