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) | 11.388 | 8.188 | 23.867 | 90.00 | 103.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.018 | 8.097 | 23.038 | 90.00 | 102.13 | 90.00 | -1422.640 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 11.291 | 7.967 | 23.609 | 90.00 | 103.34 | 90.00 | -188806.122 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 11.400 | 8.194 | 23.893 | 90.00 | 103.42 | 90.00 | -1418.530 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.781 | 8.079 | 23.684 | 90.00 | 101.67 | 90.00 | -1422.331 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.328 | 7.762 | 24.414 | 90.00 | 103.38 | 90.00 | -188805.882 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.478 | 7.971 | 24.712 | 90.00 | 103.32 | 90.00 | -1417.885 eV | 1.17% | 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.