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) | 11.994 | 9.791 | 24.994 | 90.00 | 102.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.955 | 9.354 | 25.658 | 90.00 | 103.89 | 90.00 | -1887.018 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.896 | 9.527 | 24.588 | 90.00 | 102.90 | 90.00 | -220507.379 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.000 | 9.791 | 25.006 | 90.00 | 102.48 | 90.00 | -1881.720 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.962 | 9.367 | 25.604 | 90.00 | 104.21 | 90.00 | -1887.056 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.883 | 9.537 | 24.538 | 90.00 | 102.66 | 90.00 | -220507.410 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.026 | 9.706 | 25.059 | 90.00 | 102.39 | 90.00 | -1881.789 eV | 0.24% | 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.