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) | 7.697 | 12.837 | 25.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.448 | 12.469 | 24.571 | 90.00 | 90.00 | 90.00 | -1604.106 eV | 1.48% | Download CIF |
| MACE-OFF | Pbca (61) | 7.567 | 12.620 | 24.945 | 90.00 | 90.00 | 90.00 | -206944.556 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pbca (61) | 7.698 | 12.839 | 25.271 | 90.00 | 90.00 | 90.00 | -1592.685 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.524 | 12.119 | 24.521 | 90.00 | 90.00 | 90.00 | -1604.443 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.548 | 12.500 | 24.434 | 90.00 | 90.00 | 90.00 | -206944.477 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.717 | 12.681 | 24.839 | 90.00 | 90.00 | 90.00 | -1592.570 eV | 0.53% | 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.