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 | P-1 (2) | 6.700 | 8.257 | 13.763 | 81.60 | 83.57 | 76.44 | - | - | Download CIF |
| MACE | P-1 (2) | 6.669 | 8.634 | 13.877 | 76.82 | 78.05 | 77.36 | -473.916 eV | 2.01% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.643 | 8.228 | 13.894 | 81.82 | 82.80 | 73.90 | -86922.659 kJ/mol | 0.69% | Download CIF |
| UMA | P-1 (2) | 6.879 | 8.348 | 14.003 | 81.50 | 84.22 | 76.22 | -474.799 eV | 1.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.639 | 8.692 | 13.835 | 77.65 | 78.39 | 76.75 | -473.885 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.659 | 8.312 | 13.738 | 83.44 | 82.89 | 73.47 | -86922.619 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.951 | 8.372 | 13.907 | 82.76 | 84.58 | 75.12 | -474.780 eV | 1.35% | 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.