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) | 27.981 | 12.996 | 8.090 | 90.00 | 91.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.766 | 12.798 | 7.888 | 90.00 | 92.10 | 90.00 | -1997.037 eV | 0.90% | Download CIF |
| MACE-OFF | C2/c (15) | 27.069 | 12.954 | 8.014 | 90.00 | 93.39 | 90.00 | -253064.705 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 27.966 | 12.988 | 8.001 | 90.00 | 91.38 | 90.00 | -1989.411 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.557 | 12.817 | 7.896 | 90.00 | 92.89 | 90.00 | -1997.036 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.272 | 13.918 | 7.814 | 90.00 | 96.49 | 90.00 | -253063.494 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.883 | 13.791 | 7.918 | 90.00 | 94.70 | 90.00 | -1988.457 eV | 2.36% | 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.