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) | 10.924 | 4.958 | 17.735 | 90.00 | 119.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.920 | 4.876 | 17.351 | 90.00 | 122.56 | 90.00 | -552.203 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.348 | 4.854 | 17.399 | 90.00 | 119.63 | 90.00 | -70232.601 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.918 | 4.955 | 17.723 | 90.00 | 119.92 | 90.00 | -550.132 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.112 | 4.853 | 17.332 | 90.00 | 123.30 | 90.00 | -552.198 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.764 | 4.344 | 17.002 | 90.00 | 117.54 | 90.00 | -70232.499 kJ/mol | 4.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.928 | 4.871 | 17.606 | 90.00 | 120.10 | 90.00 | -550.099 eV | 0.43% | 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.