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) | 7.116 | 7.189 | 9.169 | 83.21 | 78.92 | 64.81 | - | - | Download CIF |
| MACE | P-1 (2) | 6.694 | 7.402 | 8.889 | 84.41 | 77.51 | 67.27 | -285.978 eV | 2.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.999 | 7.172 | 8.987 | 82.87 | 78.09 | 64.57 | -33125.898 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 7.126 | 7.205 | 9.180 | 83.24 | 78.89 | 64.81 | -285.099 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.661 | 7.376 | 8.906 | 84.80 | 77.22 | 68.82 | -285.982 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.946 | 7.182 | 9.044 | 82.07 | 77.40 | 64.26 | -33125.892 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.016 | 7.158 | 9.304 | 83.45 | 77.94 | 66.97 | -285.067 eV | 0.86% | 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.