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) | 6.817 | 12.179 | 34.775 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.092 | 11.719 | 34.342 | 90.00 | 90.00 | 90.00 | -2052.193 eV | 1.51% | Download CIF |
| MACE-OFF | Pbca (61) | 6.797 | 12.075 | 34.490 | 90.00 | 90.00 | 90.00 | -232613.489 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pbca (61) | 6.868 | 12.130 | 34.729 | 90.00 | 90.00 | 90.00 | -2042.174 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.136 | 11.681 | 34.228 | 90.00 | 90.00 | 90.00 | -2052.151 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.007 | 11.685 | 34.631 | 90.00 | 90.00 | 90.00 | -232613.089 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.302 | 11.654 | 34.695 | 90.00 | 90.00 | 90.00 | -2041.345 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.