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) | 13.233 | 10.676 | 10.347 | 90.00 | 91.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.208 | 10.518 | 10.303 | 90.00 | 91.51 | 90.00 | -929.170 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 13.191 | 10.502 | 9.971 | 90.00 | 90.95 | 90.00 | -136230.941 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.235 | 10.679 | 10.349 | 90.00 | 91.38 | 90.00 | -925.910 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.388 | 10.630 | 10.056 | 90.00 | 90.94 | 90.00 | -929.173 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.239 | 10.623 | 9.809 | 90.00 | 91.70 | 90.00 | -136230.940 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.386 | 10.581 | 10.264 | 90.00 | 92.29 | 90.00 | -925.787 eV | 0.56% | 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.