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) | 8.011 | 9.946 | 12.101 | 107.16 | 95.90 | 107.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.923 | 9.722 | 11.969 | 99.46 | 106.40 | 108.16 | -586.450 eV | 2.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.845 | 9.608 | 11.730 | 103.53 | 94.39 | 109.61 | -71215.874 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 7.954 | 9.832 | 12.084 | 107.03 | 96.11 | 107.78 | -585.952 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.568 | 9.987 | 12.206 | 102.69 | 106.01 | 105.45 | -586.625 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.806 | 9.648 | 11.709 | 103.36 | 94.05 | 109.71 | -71215.873 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.731 | 10.036 | 12.170 | 107.89 | 95.21 | 107.95 | -585.914 eV | 0.99% | 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.