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) | 14.546 | 16.955 | 16.202 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.197 | 16.388 | 15.723 | 90.00 | 90.00 | 90.00 | -2590.103 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 14.158 | 16.615 | 15.620 | 90.00 | 90.00 | 90.00 | -271101.660 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pbca (61) | 14.525 | 16.836 | 16.058 | 90.00 | 90.00 | 90.00 | -2581.074 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.103 | 16.413 | 15.714 | 90.00 | 90.00 | 90.00 | -2590.098 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.860 | 16.570 | 15.661 | 90.00 | 90.00 | 90.00 | -271101.869 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.087 | 16.811 | 16.020 | 90.00 | 90.00 | 90.00 | -2581.019 eV | 0.85% | 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.