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) | 11.084 | 19.723 | 11.487 | 90.00 | 120.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.062 | 20.504 | 10.831 | 90.00 | 118.34 | 90.00 | -1411.804 eV | 3.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.726 | 19.408 | 11.414 | 90.00 | 121.32 | 90.00 | -155831.708 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 10.969 | 19.631 | 11.434 | 90.00 | 120.71 | 90.00 | -1405.733 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.930 | 18.293 | 11.454 | 90.00 | 119.96 | 90.00 | -1411.421 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.772 | 18.183 | 11.604 | 90.00 | 120.88 | 90.00 | -155831.919 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.090 | 18.604 | 11.695 | 90.00 | 120.67 | 90.00 | -1405.629 eV | 1.27% | 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.