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) | 9.337 | 11.692 | 12.081 | 94.37 | 90.72 | 103.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.788 | 11.875 | 12.017 | 83.97 | 86.38 | 75.91 | -807.030 eV | 5.23% | Download CIF |
| MACE-OFF | P-1 (2) | 8.701 | 11.480 | 12.024 | 85.06 | 88.77 | 79.74 | -91525.122 kJ/mol | 4.74% | Download CIF |
| UMA | P-1 (2) | 9.045 | 11.564 | 12.067 | 84.55 | 89.22 | 78.87 | -805.682 eV | 4.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.762 | 11.724 | 11.953 | 91.37 | 102.28 | 94.35 | -806.919 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.888 | 11.389 | 11.625 | 90.51 | 96.45 | 99.15 | -91524.955 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.239 | 11.513 | 11.669 | 90.84 | 96.76 | 99.92 | -805.487 eV | 2.20% | 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.