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) | 9.021 | 28.898 | 15.925 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.111 | 28.970 | 15.564 | 90.00 | 90.00 | 90.00 | -2774.910 eV | 0.59% | Download CIF |
| MACE-OFF | Pbca (61) | 9.001 | 28.739 | 15.932 | 90.00 | 90.00 | 90.00 | -351070.269 kJ/mol | 0.14% | Download CIF |
| UMA Best | Pbca (61) | 9.026 | 28.910 | 15.932 | 90.00 | 90.00 | 90.00 | -2770.504 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.179 | 27.551 | 16.408 | 90.00 | 90.00 | 90.00 | -2773.940 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.159 | 26.947 | 16.769 | 90.00 | 90.00 | 90.00 | -351070.235 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.235 | 27.511 | 16.633 | 90.00 | 90.00 | 90.00 | -2769.982 eV | 1.94% | 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.