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) | 11.608 | 13.690 | 20.871 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.927 | 13.416 | 20.735 | 90.00 | 90.00 | 90.00 | -2165.691 eV | 1.42% | Download CIF |
| MACE-OFF | Pbca (61) | 11.082 | 13.479 | 20.815 | 90.00 | 90.00 | 90.00 | -278066.057 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pbca (61) | 11.610 | 13.692 | 20.878 | 90.00 | 90.00 | 90.00 | -2149.058 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.833 | 13.506 | 20.644 | 90.00 | 90.00 | 90.00 | -2165.784 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.141 | 13.603 | 20.655 | 90.00 | 90.00 | 90.00 | -278065.854 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.373 | 13.630 | 20.838 | 90.00 | 90.00 | 90.00 | -2148.322 eV | 0.44% | 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.