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) | 9.870 | 16.446 | 21.464 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.847 | 15.593 | 21.162 | 90.00 | 90.00 | 90.00 | -2302.718 eV | 1.14% | Download CIF |
| MACE-OFF | Pbca (61) | 9.777 | 16.129 | 20.977 | 90.00 | 90.00 | 90.00 | -245155.635 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pbca (61) | 9.861 | 16.434 | 21.456 | 90.00 | 90.00 | 90.00 | -2290.393 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.867 | 15.579 | 21.119 | 90.00 | 90.00 | 90.00 | -2302.631 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.884 | 16.013 | 20.801 | 90.00 | 90.00 | 90.00 | -245155.559 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.831 | 16.248 | 20.986 | 90.00 | 90.00 | 90.00 | -2290.246 eV | 0.64% | 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.