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) | 10.805 | 12.994 | 7.924 | 90.00 | 110.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.286 | 12.988 | 7.760 | 90.00 | 111.90 | 90.00 | -736.004 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 10.662 | 12.917 | 7.837 | 90.00 | 110.65 | 90.00 | -89261.388 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 10.830 | 13.021 | 7.939 | 90.00 | 110.73 | 90.00 | -733.305 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.287 | 12.979 | 7.782 | 90.00 | 112.13 | 90.00 | -735.963 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.733 | 12.753 | 7.779 | 90.00 | 109.51 | 90.00 | -89261.035 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.876 | 12.928 | 7.994 | 90.00 | 109.81 | 90.00 | -733.005 eV | 0.42% | 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.