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) | 6.935 | 7.859 | 15.312 | 81.90 | 77.83 | 64.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.002 | 7.557 | 14.952 | 83.39 | 78.51 | 63.63 | -488.673 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 6.821 | 7.750 | 15.108 | 82.17 | 77.62 | 64.37 | -60103.607 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 6.893 | 7.824 | 15.261 | 82.03 | 77.79 | 64.42 | -485.967 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.019 | 7.369 | 14.990 | 84.09 | 78.45 | 64.67 | -488.700 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.784 | 7.702 | 15.020 | 87.21 | 77.72 | 64.09 | -60103.591 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.923 | 7.667 | 15.224 | 81.28 | 76.90 | 65.29 | -485.893 eV | 0.78% | 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.