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 | C2/c (15) | 23.037 | 3.954 | 18.393 | 90.00 | 104.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.961 | 4.024 | 17.508 | 90.00 | 102.40 | 90.00 | -1113.352 eV | 2.07% | Download CIF |
| MACE-OFF | C2/c (15) | 22.038 | 3.825 | 17.925 | 90.00 | 104.58 | 90.00 | -124339.430 kJ/mol | 1.70% | Download CIF |
| UMA Best | C2/c (15) | 22.760 | 3.879 | 18.189 | 90.00 | 104.43 | 90.00 | -1106.468 eV | 0.71% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.676 | 4.060 | 17.181 | 90.00 | 106.93 | 90.00 | -1113.285 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.921 | 4.110 | 17.312 | 90.00 | 110.98 | 90.00 | -124338.942 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.284 | 4.244 | 17.185 | 90.00 | 110.43 | 90.00 | -1106.374 eV | 3.05% | 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.