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) | 6.889 | 50.974 | 7.115 | 90.00 | 116.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.923 | 49.879 | 6.946 | 90.00 | 115.85 | 90.00 | -1604.444 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 6.756 | 50.401 | 6.954 | 90.00 | 116.00 | 90.00 | -157011.708 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 6.891 | 50.994 | 7.117 | 90.00 | 116.30 | 90.00 | -1597.390 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.635 | 49.958 | 7.191 | 90.00 | 113.90 | 90.00 | -1604.529 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.411 | 50.822 | 7.166 | 90.00 | 114.51 | 90.00 | -157011.749 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 6.660 | 51.193 | 7.326 | 90.00 | 114.62 | 90.00 | -1597.271 eV | 1.28% | 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.