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 | C2/c (15) | 18.670 | 3.772 | 23.896 | 90.00 | 96.43 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.133 | 3.787 | 23.007 | 90.00 | 97.83 | 90.00 | -1123.595 eV | 1.23% | Download CIF |
| MACE-OFF | C2/c (15) | 18.674 | 3.734 | 23.692 | 90.00 | 95.71 | 90.00 | -152246.058 kJ/mol | 0.38% | Download CIF |
| UMA Best | C2/c (15) | 18.659 | 3.767 | 23.823 | 90.00 | 96.49 | 90.00 | -1121.887 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.265 | 3.804 | 22.839 | 90.00 | 99.71 | 90.00 | -1123.492 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.782 | 3.742 | 23.400 | 90.00 | 98.09 | 90.00 | -152246.020 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.606 | 3.723 | 23.072 | 90.00 | 98.59 | 90.00 | -1121.578 eV | 1.83% | 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.