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) | 21.666 | 13.817 | 4.161 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 22.003 | 14.074 | 3.973 | 90.00 | 90.00 | 90.00 | -896.819 eV | 1.32% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.263 | 13.448 | 4.196 | 90.00 | 90.00 | 90.00 | -99261.896 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pna21 (33) | 21.650 | 13.787 | 4.186 | 90.00 | 90.00 | 90.00 | -893.835 eV | 0.15% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.993 | 14.075 | 3.975 | 90.00 | 90.00 | 90.00 | -896.817 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.252 | 13.304 | 4.249 | 90.00 | 90.00 | 90.00 | -99261.894 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.426 | 13.663 | 4.281 | 90.00 | 90.00 | 90.00 | -893.827 eV | 0.85% | 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.