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) | 6.607 | 7.083 | 7.696 | 68.64 | 74.61 | 77.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.622 | 5.656 | 6.663 | 111.10 | 96.80 | 113.73 | -167.752 eV | 17.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.030 | 6.771 | 7.605 | 104.05 | 98.67 | 104.55 | -31801.654 kJ/mol | 10.37% | Download CIF |
| UMA | P-1 (2) | 6.667 | 7.086 | 7.518 | 68.90 | 77.98 | 74.65 | -212.050 eV | 1.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.841 | 7.354 | 9.308 | 106.44 | 99.76 | 104.05 | -214.362 eV | 16.84% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 6.640 | 7.073 | 7.731 | 68.75 | 74.45 | 78.43 | -31980.909 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.670 | 7.095 | 7.711 | 68.10 | 74.37 | 77.82 | -212.706 eV | 0.29% | 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.