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) | 9.917 | 5.044 | 19.621 | 90.00 | 110.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.713 | 5.060 | 20.051 | 90.00 | 111.06 | 90.00 | -622.358 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.631 | 5.057 | 19.256 | 90.00 | 109.31 | 90.00 | -92936.594 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 9.996 | 5.076 | 19.763 | 90.00 | 110.42 | 90.00 | -619.855 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.806 | 4.935 | 20.259 | 90.00 | 110.72 | 90.00 | -622.399 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.577 | 5.061 | 19.316 | 90.00 | 109.18 | 90.00 | -92936.595 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.987 | 5.001 | 20.106 | 90.00 | 109.82 | 90.00 | -619.811 eV | 0.71% | 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.