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) | 7.541 | 23.069 | 11.633 | 90.00 | 103.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.739 | 22.545 | 11.608 | 90.00 | 104.90 | 90.00 | -1372.457 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.370 | 22.934 | 11.430 | 90.00 | 102.85 | 90.00 | -151678.696 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 7.547 | 23.096 | 11.644 | 90.00 | 103.04 | 90.00 | -1368.013 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.750 | 22.490 | 11.638 | 90.00 | 104.81 | 90.00 | -1372.413 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.329 | 22.931 | 11.570 | 90.00 | 102.17 | 90.00 | -151678.508 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.500 | 23.076 | 11.805 | 90.00 | 102.48 | 90.00 | -1367.864 eV | 0.39% | 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.