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) | 13.543 | 8.325 | 22.247 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.601 | 8.340 | 22.407 | 90.00 | 96.30 | 90.00 | -1790.054 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 13.345 | 8.004 | 21.951 | 90.00 | 96.27 | 90.00 | -156786.590 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 13.548 | 8.323 | 22.256 | 90.00 | 96.14 | 90.00 | -1784.985 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.195 | 8.865 | 22.562 | 90.00 | 97.99 | 90.00 | -1789.499 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.112 | 8.400 | 22.313 | 90.00 | 98.12 | 90.00 | -156785.330 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.229 | 8.631 | 22.605 | 90.00 | 97.68 | 90.00 | -1783.836 eV | 1.41% | 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.