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 | Pbca (61) | 8.806 | 10.926 | 15.925 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.755 | 11.118 | 16.170 | 90.00 | 90.00 | 90.00 | -970.133 eV | 2.54% | Download CIF |
| MACE-OFF | Pbca (61) | 8.598 | 10.930 | 15.768 | 90.00 | 90.00 | 90.00 | -115764.717 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pbca (61) | 8.738 | 10.984 | 15.982 | 90.00 | 90.00 | 90.00 | -963.915 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.565 | 11.517 | 16.353 | 90.00 | 90.00 | 90.00 | -970.005 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.519 | 12.271 | 16.205 | 90.00 | 90.00 | 90.00 | -115764.126 kJ/mol | 4.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.009 | 12.249 | 16.385 | 90.00 | 90.00 | 90.00 | -963.208 eV | 4.01% | 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.