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) | 11.421 | 6.019 | 10.177 | 90.00 | 104.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.404 | 6.216 | 10.085 | 90.00 | 106.19 | 90.00 | -422.678 eV | 2.32% | Download CIF |
| MACE-OFF | C2/c (15) | 11.467 | 6.048 | 10.073 | 90.00 | 108.48 | 90.00 | -65820.081 kJ/mol | 0.68% | Download CIF |
| UMA | C2/c (15) | 11.380 | 6.029 | 10.156 | 90.00 | 104.64 | 90.00 | -419.054 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.447 | 6.213 | 10.075 | 90.00 | 106.46 | 90.00 | -211.334 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.478 | 6.058 | 10.052 | 90.00 | 108.30 | 90.00 | -32910.039 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 11.395 | 6.024 | 10.173 | 90.00 | 104.63 | 90.00 | -209.524 eV | 0.06% | 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.