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) | 9.446 | 22.335 | 13.295 | 90.00 | 105.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.346 | 21.932 | 13.086 | 90.00 | 105.59 | 90.00 | -1760.554 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.176 | 21.882 | 13.073 | 90.00 | 104.94 | 90.00 | -194761.599 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 9.357 | 22.167 | 13.252 | 90.00 | 105.41 | 90.00 | -1754.636 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.456 | 21.915 | 12.808 | 90.00 | 104.59 | 90.00 | -1760.474 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.407 | 21.728 | 12.900 | 90.00 | 104.26 | 90.00 | -194761.260 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.399 | 22.126 | 13.192 | 90.00 | 105.63 | 90.00 | -1754.441 eV | 0.39% | 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.