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) | 13.401 | 9.103 | 12.375 | 90.00 | 103.84 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.722 | 9.049 | 12.193 | 90.00 | 98.61 | 90.00 | -980.221 eV | 1.67% | Download CIF |
| MACE-OFF | C2/c (15) | 12.955 | 8.993 | 12.308 | 90.00 | 104.77 | 90.00 | -115774.931 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 13.404 | 9.105 | 12.383 | 90.00 | 103.84 | 90.00 | -974.485 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.623 | 9.075 | 12.256 | 90.00 | 95.39 | 90.00 | -980.238 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.113 | 8.926 | 12.449 | 90.00 | 106.11 | 90.00 | -115774.271 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.073 | 9.091 | 12.483 | 90.00 | 91.06 | 90.00 | -974.239 eV | 1.76% | 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.