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) | 10.892 | 14.527 | 25.851 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.773 | 14.010 | 25.565 | 90.00 | 90.00 | 90.00 | -2657.958 eV | 0.96% | Download CIF |
| MACE-OFF | Pbca (61) | 10.545 | 13.897 | 25.937 | 90.00 | 90.00 | 90.00 | -270529.815 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pbca (61) | 10.837 | 14.402 | 25.846 | 90.00 | 90.00 | 90.00 | -2648.985 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.658 | 13.591 | 26.401 | 90.00 | 90.00 | 90.00 | -2657.217 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.503 | 13.673 | 25.895 | 90.00 | 90.00 | 90.00 | -270529.983 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.721 | 13.979 | 26.381 | 90.00 | 90.00 | 90.00 | -2648.600 eV | 1.23% | 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.