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) | 8.675 | 8.026 | 20.534 | 90.00 | 94.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.356 | 8.129 | 18.435 | 90.00 | 92.89 | 90.00 | -961.040 eV | 3.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.625 | 7.919 | 20.388 | 90.00 | 95.01 | 90.00 | -117945.268 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 8.676 | 8.029 | 20.542 | 90.00 | 94.11 | 90.00 | -956.318 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.053 | 7.829 | 20.206 | 90.00 | 92.64 | 90.00 | -960.325 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.821 | 7.850 | 20.404 | 90.00 | 94.65 | 90.00 | -117945.114 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.902 | 8.020 | 20.724 | 90.00 | 93.03 | 90.00 | -955.999 eV | 0.70% | 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.