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 | P-1 (2) | 5.695 | 19.833 | 33.883 | 84.11 | 85.28 | 81.87 | - | - | Download CIF |
| MACE | P-1 (2) | 5.518 | 20.012 | 33.568 | 84.08 | 85.31 | 82.12 | -2389.542 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 5.635 | 19.684 | 33.312 | 84.10 | 85.18 | 81.82 | -334602.760 kJ/mol | 0.60% | Download CIF |
| UMA Best | P-1 (2) | 5.696 | 19.837 | 33.887 | 84.11 | 85.28 | 81.87 | -2377.094 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.570 | 19.770 | 33.839 | 83.94 | 85.28 | 81.90 | -2389.747 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.613 | 19.735 | 33.181 | 94.71 | 94.85 | 98.18 | -334602.744 kJ/mol | 4.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.684 | 19.849 | 33.798 | 83.66 | 85.18 | 81.77 | -2376.762 eV | 0.15% | 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.