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 (4) | 8.174 | 8.706 | 13.555 | 90.00 | 104.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.910 | 8.545 | 13.299 | 90.00 | 103.68 | 90.00 | -599.210 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 8.065 | 8.420 | 13.434 | 90.00 | 103.51 | 90.00 | -79851.019 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 8.180 | 8.707 | 13.567 | 90.00 | 104.55 | 90.00 | -597.182 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.388 | 9.954 | 12.219 | 90.00 | 103.54 | 90.00 | -599.141 eV | 5.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.925 | 8.831 | 13.073 | 90.00 | 104.91 | 90.00 | -79851.006 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 7.983 | 9.773 | 12.818 | 90.00 | 107.55 | 90.00 | -596.986 eV | 3.61% | 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.