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) | 7.616 | 34.430 | 12.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.426 | 34.288 | 12.501 | 90.00 | 90.00 | 90.00 | -2255.481 eV | 0.88% | Download CIF |
| MACE-OFF | Pbca (61) | 7.489 | 33.471 | 12.733 | 90.00 | 90.00 | 90.00 | -280829.603 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 7.616 | 34.438 | 12.818 | 90.00 | 90.00 | 90.00 | -2247.757 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.358 | 34.579 | 12.506 | 90.00 | 90.00 | 90.00 | -2255.482 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.421 | 33.723 | 12.767 | 90.00 | 90.00 | 90.00 | -280829.586 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.429 | 35.288 | 12.938 | 90.00 | 90.00 | 90.00 | -2247.639 eV | 0.99% | 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.