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) | 7.512 | 7.895 | 26.441 | 90.00 | 104.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.028 | 8.404 | 25.196 | 90.00 | 98.65 | 90.00 | -1006.564 eV | 3.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.474 | 7.649 | 26.270 | 90.00 | 104.26 | 90.00 | -120341.853 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.526 | 7.879 | 26.411 | 90.00 | 104.53 | 90.00 | -1003.790 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.024 | 8.411 | 25.175 | 90.00 | 98.66 | 90.00 | -1006.565 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.305 | 7.851 | 25.825 | 90.00 | 102.44 | 90.00 | -120341.905 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.332 | 8.011 | 26.303 | 90.00 | 103.49 | 90.00 | -1003.796 eV | 0.84% | 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.