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) | 7.048 | 15.187 | 24.426 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.252 | 14.809 | 24.567 | 90.00 | 90.00 | 90.00 | -1827.964 eV | 0.99% | Download CIF |
| MACE-OFF | Pbca (61) | 6.908 | 14.986 | 24.155 | 90.00 | 90.00 | 90.00 | -211161.617 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 7.056 | 15.193 | 24.440 | 90.00 | 90.00 | 90.00 | -1821.270 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.269 | 14.636 | 24.714 | 90.00 | 90.00 | 90.00 | -1827.945 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.940 | 14.850 | 24.196 | 90.00 | 90.00 | 90.00 | -211161.623 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.157 | 14.966 | 24.451 | 90.00 | 90.00 | 90.00 | -1821.296 eV | 0.52% | 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.