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) | 8.173 | 17.713 | 12.418 | 90.00 | 119.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.983 | 17.856 | 12.099 | 90.00 | 119.21 | 90.00 | -1064.799 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.883 | 17.667 | 12.055 | 90.00 | 118.23 | 90.00 | -112396.183 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 8.174 | 17.717 | 12.417 | 90.00 | 119.04 | 90.00 | -1060.343 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.011 | 18.167 | 11.740 | 90.00 | 118.48 | 90.00 | -1064.839 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.887 | 17.858 | 11.887 | 90.00 | 117.77 | 90.00 | -112396.161 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.202 | 18.114 | 12.018 | 90.00 | 118.58 | 90.00 | -1060.206 eV | 1.02% | 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.