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) | 12.780 | 7.135 | 11.043 | 90.00 | 109.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.257 | 6.863 | 11.071 | 90.00 | 112.31 | 90.00 | -647.271 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.566 | 7.048 | 10.721 | 90.00 | 108.42 | 90.00 | -103880.586 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 12.865 | 7.181 | 11.107 | 90.00 | 109.47 | 90.00 | -644.304 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.099 | 6.873 | 9.699 | 90.00 | 107.88 | 90.00 | -647.056 eV | 5.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.453 | 7.330 | 9.672 | 90.00 | 106.25 | 90.00 | -103880.223 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.643 | 7.570 | 10.258 | 90.00 | 107.88 | 90.00 | -643.808 eV | 3.49% | 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.