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) | 6.140 | 9.111 | 15.698 | 98.82 | 100.09 | 96.82 | - | - | Download CIF |
| MACE | P-1 (2) | 5.919 | 8.810 | 15.450 | 96.99 | 99.16 | 97.11 | -564.421 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 5.966 | 8.779 | 15.328 | 99.21 | 99.23 | 96.92 | -61505.871 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 6.125 | 9.085 | 15.695 | 98.89 | 100.08 | 96.80 | -561.286 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.814 | 9.060 | 14.504 | 82.84 | 82.31 | 85.06 | -564.542 eV | 6.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.866 | 9.095 | 14.548 | 80.03 | 81.43 | 86.37 | -61505.930 kJ/mol | 6.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.034 | 9.300 | 14.935 | 79.09 | 80.89 | 85.59 | -561.196 eV | 6.09% | 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.