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 | Pc (7) | 4.662 | 7.260 | 26.997 | 90.00 | 98.36 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.682 | 7.198 | 26.980 | 90.00 | 98.35 | 90.00 | -654.059 eV | 0.23% | Download CIF |
| MACE-OFF | Pc (7) | 4.640 | 7.184 | 26.838 | 90.00 | 97.82 | 90.00 | -71603.868 kJ/mol | 0.40% | Download CIF |
| UMA Best | Pc (7) | 4.665 | 7.266 | 27.019 | 90.00 | 98.36 | 90.00 | -651.353 eV | 0.04% | Download CIF |
| GAFF+MACE | Pc (7) | 4.779 | 7.056 | 26.751 | 90.00 | 98.02 | 90.00 | -654.020 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.676 | 7.139 | 26.585 | 90.00 | 97.73 | 90.00 | -71603.869 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pc (7) | 4.713 | 7.221 | 26.800 | 90.00 | 97.97 | 90.00 | -651.354 eV | 0.43% | 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.