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) | 13.078 | 8.999 | 11.642 | 90.00 | 102.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.735 | 8.630 | 11.641 | 90.00 | 102.62 | 90.00 | -924.606 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.853 | 8.797 | 11.360 | 90.00 | 103.09 | 90.00 | -103998.384 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 13.084 | 9.003 | 11.646 | 90.00 | 102.01 | 90.00 | -919.365 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.949 | 8.700 | 10.996 | 90.00 | 99.13 | 90.00 | -924.896 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.995 | 8.653 | 11.337 | 90.00 | 99.03 | 90.00 | -103997.888 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.656 | 8.947 | 11.297 | 90.00 | 97.54 | 90.00 | -918.959 eV | 1.74% | 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.