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) | 10.440 | 11.949 | 13.865 | 108.96 | 103.09 | 97.89 | - | - | Download CIF |
| MACE | P-1 (2) | 10.327 | 11.630 | 13.710 | 108.97 | 103.46 | 97.40 | -997.813 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 10.039 | 11.748 | 13.656 | 109.99 | 101.86 | 96.49 | -108113.373 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 10.370 | 11.948 | 13.801 | 109.06 | 103.01 | 97.40 | -993.123 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.139 | 11.206 | 13.705 | 108.76 | 100.24 | 92.91 | -997.949 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.167 | 11.638 | 13.336 | 110.45 | 100.84 | 94.75 | -108113.326 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.375 | 11.737 | 13.449 | 110.48 | 100.80 | 95.78 | -993.074 eV | 1.45% | 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.