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 (5) | 24.023 | 7.936 | 20.217 | 90.00 | 107.82 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 23.699 | 7.866 | 19.855 | 90.00 | 106.93 | 90.00 | -2426.607 eV | 0.75% | Download CIF |
| MACE-OFF | C2 (5) | 23.369 | 7.844 | 19.953 | 90.00 | 106.92 | 90.00 | -247813.577 kJ/mol | 0.95% | Download CIF |
| UMA Best | C2 (5) | 24.027 | 7.938 | 20.219 | 90.00 | 107.82 | 90.00 | -2419.744 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 23.775 | 7.813 | 19.777 | 90.00 | 105.54 | 90.00 | -2426.372 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.387 | 7.728 | 19.878 | 90.00 | 106.23 | 90.00 | -247813.555 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2 (5) | 24.210 | 7.874 | 20.067 | 90.00 | 106.94 | 90.00 | -2419.563 eV | 0.46% | 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.