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) | 6.699 | 8.180 | 13.025 | 76.38 | 78.07 | 80.07 | - | - | Download CIF |
| MACE | P-1 (2) | 6.923 | 7.630 | 13.485 | 100.14 | 101.09 | 99.30 | -473.151 eV | 8.38% | Download CIF |
| MACE-OFF | P-1 (2) | 6.656 | 8.200 | 12.739 | 75.48 | 78.49 | 78.97 | -62065.434 kJ/mol | 0.74% | Download CIF |
| UMA Best | P-1 (2) | 6.739 | 8.240 | 13.106 | 76.56 | 77.82 | 80.05 | -470.593 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.966 | 7.629 | 13.388 | 100.40 | 101.05 | 99.22 | -473.160 eV | 8.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.722 | 8.143 | 12.688 | 75.43 | 77.90 | 79.19 | -62065.418 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.811 | 8.203 | 13.039 | 76.98 | 77.01 | 80.39 | -470.590 eV | 0.53% | 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.