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) | 7.577 | 6.900 | 13.148 | 90.00 | 106.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.330 | 6.898 | 12.634 | 90.00 | 103.82 | 90.00 | -450.676 eV | 1.40% | Download CIF |
| MACE-OFF | P21 (4) | 7.366 | 6.038 | 12.546 | 90.00 | 104.75 | 90.00 | -48385.212 kJ/mol | 3.43% | Download CIF |
| UMA Best | P21 (4) | 7.565 | 6.895 | 13.138 | 90.00 | 105.88 | 90.00 | -448.710 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.259 | 6.969 | 12.712 | 90.00 | 102.22 | 90.00 | -450.578 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.369 | 6.721 | 12.719 | 90.00 | 104.66 | 90.00 | -48979.061 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 7.562 | 6.895 | 13.134 | 90.00 | 105.98 | 90.00 | -448.703 eV | 0.07% | 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.