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) | 9.542 | 17.852 | 14.606 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.187 | 17.545 | 14.625 | 90.00 | 93.23 | 90.00 | -1645.256 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 8.945 | 17.078 | 14.042 | 90.00 | 92.12 | 90.00 | -189076.666 kJ/mol | 2.56% | Download CIF |
| UMA Best | P21/c (14) | 9.471 | 17.796 | 14.485 | 90.00 | 90.46 | 90.00 | -1639.161 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.334 | 17.445 | 14.431 | 90.00 | 90.55 | 90.00 | -1644.812 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.307 | 17.468 | 14.325 | 90.00 | 90.27 | 90.00 | -190786.176 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.404 | 17.814 | 14.533 | 90.00 | 90.28 | 90.00 | -1639.028 eV | 0.38% | 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.