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) | 25.445 | 9.688 | 23.068 | 90.00 | 117.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.205 | 9.653 | 22.902 | 90.00 | 117.69 | 90.00 | -3396.105 eV | 0.37% | Download CIF |
| MACE-OFF | C2/c (15) | 24.379 | 9.378 | 22.803 | 90.00 | 117.32 | 90.00 | -311951.345 kJ/mol | 1.48% | Download CIF |
| UMA Best | C2/c (15) | 25.154 | 9.640 | 23.039 | 90.00 | 117.71 | 90.00 | -3385.754 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.751 | 13.067 | 20.702 | 90.31 | 102.89 | 107.34 | -1698.342 eV | 20.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.271 | 12.855 | 20.627 | 89.56 | 79.78 | 72.36 | -155975.313 kJ/mol | 23.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.649 | 13.119 | 20.798 | 89.43 | 79.12 | 72.07 | -1692.651 eV | 23.20% | 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.