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 | C2/c (15) | 13.317 | 6.988 | 25.797 | 90.00 | 102.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.174 | 6.860 | 25.583 | 90.00 | 103.09 | 90.00 | -1546.177 eV | 0.68% | Download CIF |
| MACE-OFF | C2/c (15) | 13.313 | 6.866 | 24.967 | 90.00 | 104.26 | 90.00 | -190644.242 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2/c (15) | 13.279 | 6.943 | 25.892 | 90.00 | 103.16 | 90.00 | -1545.820 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.074 | 6.918 | 25.426 | 90.00 | 104.33 | 90.00 | -1546.018 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.029 | 6.961 | 25.030 | 90.00 | 102.90 | 90.00 | -190643.845 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.140 | 6.993 | 25.542 | 90.00 | 101.47 | 90.00 | -1545.604 eV | 0.49% | 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.