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) | 11.849 | 9.930 | 12.657 | 90.00 | 112.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.777 | 9.778 | 12.488 | 90.00 | 112.28 | 90.00 | -922.694 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 11.477 | 9.785 | 12.313 | 90.00 | 111.96 | 90.00 | -107876.288 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.855 | 9.932 | 12.663 | 90.00 | 112.46 | 90.00 | -919.602 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.116 | 10.386 | 12.613 | 90.00 | 114.37 | 90.00 | -922.455 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.964 | 10.420 | 12.462 | 90.00 | 114.39 | 90.00 | -107876.048 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.327 | 10.277 | 12.633 | 90.00 | 113.22 | 90.00 | -919.499 eV | 1.42% | 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.