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 | P-1 (2) | 9.126 | 10.927 | 13.893 | 101.44 | 107.16 | 106.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.827 | 10.823 | 13.354 | 100.89 | 107.98 | 108.15 | -743.173 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 8.865 | 10.737 | 13.654 | 113.02 | 94.12 | 108.68 | -100979.440 kJ/mol | 3.52% | Download CIF |
| UMA Best | P-1 (2) | 9.038 | 10.918 | 13.808 | 101.11 | 107.80 | 107.95 | -740.170 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.781 | 10.928 | 13.386 | 100.19 | 108.30 | 109.24 | -743.183 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.870 | 10.880 | 13.722 | 111.38 | 93.64 | 111.63 | -100979.405 kJ/mol | 3.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.032 | 10.900 | 13.985 | 100.31 | 105.60 | 112.36 | -740.125 eV | 1.10% | 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.