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) | 9.239 | 14.380 | 7.514 | 90.00 | 107.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.313 | 15.027 | 7.237 | 90.00 | 107.23 | 90.00 | -599.755 eV | 1.52% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.258 | 13.964 | 7.514 | 90.00 | 108.66 | 90.00 | -92486.760 kJ/mol | 0.66% | Download CIF |
| UMA | P21/c (14) | 9.399 | 14.776 | 7.744 | 90.00 | 106.77 | 90.00 | -592.104 eV | 1.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.095 | 14.834 | 7.433 | 90.00 | 107.97 | 90.00 | -599.674 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.210 | 13.842 | 7.980 | 90.00 | 111.51 | 90.00 | -92486.732 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.255 | 14.463 | 8.256 | 90.00 | 110.60 | 90.00 | -592.031 eV | 2.10% | 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.