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 | P21/c (14) | 7.203 | 6.918 | 27.515 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.170 | 6.827 | 26.033 | 90.00 | 94.27 | 90.00 | -892.487 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 6.982 | 6.985 | 26.569 | 90.00 | 90.04 | 90.00 | -124015.817 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 7.186 | 6.910 | 27.407 | 90.00 | 92.13 | 90.00 | -890.455 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.250 | 6.867 | 25.274 | 90.00 | 92.45 | 90.00 | -892.452 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.085 | 7.019 | 25.793 | 90.00 | 90.02 | 90.00 | -124015.664 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.330 | 7.046 | 26.013 | 90.00 | 90.37 | 90.00 | -890.203 eV | 1.68% | 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.