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) | 14.833 | 7.390 | 17.536 | 90.00 | 122.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.490 | 7.155 | 18.111 | 90.00 | 125.05 | 90.00 | -1110.304 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.226 | 7.314 | 17.518 | 90.00 | 123.49 | 90.00 | -132826.853 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 14.837 | 7.391 | 17.541 | 90.00 | 122.77 | 90.00 | -1106.216 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.574 | 7.157 | 18.015 | 90.00 | 124.97 | 90.00 | -1110.277 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.173 | 7.304 | 17.558 | 90.00 | 123.11 | 90.00 | -132826.832 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.653 | 7.359 | 17.838 | 90.00 | 122.25 | 90.00 | -1106.157 eV | 0.61% | 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.