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 (4) | 11.678 | 5.717 | 13.832 | 90.00 | 101.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.507 | 5.599 | 13.537 | 90.00 | 101.35 | 90.00 | -623.964 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 11.772 | 5.638 | 13.143 | 90.00 | 102.87 | 90.00 | -70488.687 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 11.686 | 5.719 | 13.837 | 90.00 | 101.80 | 90.00 | -622.503 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.626 | 5.564 | 13.399 | 90.00 | 101.87 | 90.00 | -623.954 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.839 | 5.611 | 13.185 | 90.00 | 103.76 | 90.00 | -70488.675 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 11.949 | 5.696 | 13.602 | 90.00 | 103.27 | 90.00 | -622.291 eV | 0.86% | 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.