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) | 7.446 | 11.990 | 27.251 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.497 | 11.817 | 26.408 | 90.00 | 90.00 | 90.00 | -1592.657 eV | 0.87% | Download CIF |
| MACE-OFF | Pbca (61) | 7.172 | 11.644 | 26.723 | 90.00 | 90.00 | 90.00 | -190536.015 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pbca (61) | 7.446 | 11.990 | 27.257 | 90.00 | 90.00 | 90.00 | -1590.010 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.576 | 11.761 | 26.369 | 90.00 | 90.00 | 90.00 | -1592.666 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.205 | 11.571 | 26.752 | 90.00 | 90.00 | 90.00 | -190536.014 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.561 | 11.848 | 27.165 | 90.00 | 90.00 | 90.00 | -1589.933 eV | 0.51% | 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.