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 (4) | 8.868 | 8.366 | 10.906 | 90.00 | 111.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.588 | 8.122 | 10.230 | 90.00 | 109.69 | 90.00 | -496.787 eV | 2.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.630 | 8.097 | 10.612 | 90.00 | 112.11 | 90.00 | -52047.317 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21 (4) | 8.863 | 8.367 | 10.908 | 90.00 | 112.03 | 90.00 | -494.239 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.106 | 8.019 | 10.707 | 90.00 | 106.77 | 90.00 | -496.692 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.184 | 8.094 | 10.961 | 90.00 | 110.21 | 90.00 | -52047.285 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21 (4) | 8.302 | 8.305 | 11.084 | 90.00 | 109.94 | 90.00 | -494.222 eV | 1.65% | 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.