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) | 12.213 | 6.020 | 13.497 | 90.00 | 112.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.972 | 5.863 | 13.220 | 90.00 | 112.84 | 90.00 | -605.934 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 12.021 | 5.886 | 13.005 | 90.00 | 112.33 | 90.00 | -63637.187 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 12.176 | 5.975 | 13.367 | 90.00 | 112.66 | 90.00 | -603.326 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 11.962 | 5.719 | 13.316 | 90.00 | 112.52 | 90.00 | -605.931 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.159 | 5.463 | 13.775 | 90.00 | 112.14 | 90.00 | -63637.156 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21 (4) | 12.238 | 5.619 | 13.913 | 90.00 | 112.18 | 90.00 | -603.267 eV | 1.73% | 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.