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) | 11.234 | 10.775 | 17.176 | 90.00 | 126.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.356 | 10.828 | 17.212 | 90.00 | 128.85 | 90.00 | -1112.747 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.016 | 10.676 | 16.474 | 90.00 | 125.51 | 90.00 | -106171.520 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 11.240 | 10.780 | 17.180 | 90.00 | 126.45 | 90.00 | -1109.850 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.800 | 9.846 | 17.228 | 90.00 | 125.40 | 90.00 | -1112.572 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.566 | 9.748 | 16.966 | 90.00 | 125.38 | 90.00 | -106171.540 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.655 | 9.923 | 17.202 | 90.00 | 125.45 | 90.00 | -1109.834 eV | 2.06% | 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.