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 | P21/c (14) | 6.230 | 17.922 | 11.576 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.111 | 18.656 | 10.753 | 90.00 | 106.32 | 90.00 | -827.072 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.214 | 17.610 | 11.228 | 90.00 | 105.97 | 90.00 | -113393.938 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 6.114 | 17.888 | 11.401 | 90.00 | 104.76 | 90.00 | -823.412 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.200 | 18.557 | 10.723 | 90.00 | 107.65 | 90.00 | -827.068 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.703 | 17.139 | 11.056 | 90.00 | 110.64 | 90.00 | -113393.976 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.931 | 16.089 | 12.036 | 90.00 | 113.82 | 90.00 | -823.051 eV | 4.99% | 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.