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) | 7.750 | 11.572 | 17.701 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.529 | 11.492 | 17.023 | 90.00 | 90.00 | 90.00 | -1012.466 eV | 1.23% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.526 | 11.221 | 17.624 | 90.00 | 90.00 | 90.00 | -112282.504 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pna21 (33) | 7.748 | 11.569 | 17.688 | 90.00 | 90.00 | 90.00 | -1011.093 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.850 | 10.715 | 18.237 | 90.00 | 90.00 | 90.00 | -1011.008 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.517 | 10.765 | 18.274 | 90.00 | 90.00 | 90.00 | -112281.954 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.987 | 11.256 | 18.062 | 90.00 | 90.00 | 90.00 | -1009.924 eV | 1.30% | 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.