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) | 14.863 | 13.870 | 7.349 | 90.00 | 99.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.540 | 13.653 | 7.193 | 90.00 | 98.26 | 90.00 | -1015.056 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 14.692 | 13.800 | 7.247 | 90.00 | 100.73 | 90.00 | -123939.921 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 14.873 | 13.876 | 7.350 | 90.00 | 99.22 | 90.00 | -1009.847 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.609 | 13.467 | 7.170 | 90.00 | 92.57 | 90.00 | -1015.048 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.746 | 12.948 | 7.363 | 90.00 | 94.04 | 90.00 | -123939.878 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.958 | 13.368 | 7.296 | 90.00 | 90.89 | 90.00 | -1009.719 eV | 1.60% | 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.