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) | 6.571 | 14.026 | 39.060 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 6.635 | 13.995 | 38.939 | 90.00 | 90.00 | 90.00 | -2366.687 eV | 0.25% | Download CIF |
| MACE-OFF | Pbca (61) | 6.808 | 14.172 | 38.842 | 90.00 | 90.00 | 90.00 | -297472.479 kJ/mol | 0.87% | Download CIF |
| UMA | Pbca (61) | 6.903 | 15.143 | 38.694 | 90.00 | 90.00 | 90.00 | -2355.576 eV | 2.32% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.751 | 17.283 | 35.769 | 90.00 | 90.00 | 90.00 | -2371.007 eV | 7.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.041 | 21.181 | 34.223 | 90.00 | 90.00 | 90.00 | -297472.527 kJ/mol | 14.45% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.075 | 21.697 | 35.094 | 90.00 | 90.00 | 90.00 | -2356.804 eV | 14.60% | 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.