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 | P-1 (2) | 10.213 | 13.581 | 18.621 | 87.94 | 80.87 | 83.65 | - | - | Download CIF |
| MACE | P-1 (2) | 10.023 | 13.361 | 18.024 | 90.07 | 97.68 | 95.85 | -1656.763 eV | 4.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.840 | 13.337 | 18.246 | 88.18 | 81.98 | 83.41 | -164733.486 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 10.214 | 13.586 | 18.624 | 87.94 | 80.87 | 83.66 | -1649.638 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.760 | 13.258 | 18.974 | 92.45 | 96.28 | 101.84 | -1656.742 eV | 4.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.710 | 13.399 | 18.599 | 91.68 | 98.37 | 101.72 | -164733.451 kJ/mol | 4.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.931 | 13.610 | 18.919 | 91.42 | 99.13 | 102.41 | -1649.611 eV | 4.51% | 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.