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 | Pna21 (33) | 25.847 | 11.845 | 10.587 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.658 | 11.692 | 10.447 | 90.00 | 90.00 | 90.00 | -2126.718 eV | 0.56% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.577 | 11.748 | 10.480 | 90.00 | 90.00 | 90.00 | -248953.691 kJ/mol | 0.48% | Download CIF |
| UMA Best | Pna21 (33) | 25.858 | 11.851 | 10.588 | 90.00 | 90.00 | 90.00 | -2122.514 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.564 | 11.949 | 10.241 | 90.00 | 90.00 | 90.00 | -2128.197 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 25.964 | 11.634 | 10.266 | 90.00 | 90.00 | 90.00 | -248953.718 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 26.116 | 11.868 | 10.513 | 90.00 | 90.00 | 90.00 | -2122.219 eV | 0.32% | 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.