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) | 7.447 | 37.654 | 11.343 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.339 | 37.299 | 11.198 | 90.00 | 90.00 | 90.00 | -2126.356 eV | 0.61% | Download CIF |
| MACE-OFF | Pbca (61) | 7.132 | 37.941 | 10.771 | 90.00 | 90.00 | 90.00 | -223946.614 kJ/mol | 1.67% | Download CIF |
| UMA Best | Pbca (61) | 7.446 | 37.667 | 11.343 | 90.00 | 90.00 | 90.00 | -2116.128 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.576 | 36.863 | 10.710 | 90.00 | 90.00 | 90.00 | -2126.738 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.999 | 37.697 | 10.873 | 90.00 | 90.00 | 90.00 | -223946.617 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.161 | 37.729 | 11.365 | 90.00 | 90.00 | 90.00 | -2115.701 eV | 0.71% | 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.