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 | P21/c (14) | 11.275 | 9.923 | 21.337 | 90.00 | 109.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.278 | 9.767 | 21.172 | 90.00 | 109.27 | 90.00 | -1491.179 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.286 | 9.701 | 20.807 | 90.00 | 109.56 | 90.00 | -162378.021 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 11.281 | 9.925 | 21.341 | 90.00 | 109.14 | 90.00 | -1486.481 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.371 | 9.523 | 20.617 | 90.00 | 103.80 | 90.00 | -1490.954 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.219 | 9.539 | 20.238 | 90.00 | 102.92 | 90.00 | -162377.971 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.442 | 9.648 | 20.643 | 90.00 | 103.05 | 90.00 | -1486.197 eV | 1.81% | 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.