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) | 7.303 | 10.868 | 11.710 | 113.23 | 92.03 | 104.11 | - | - | Download CIF |
| MACE | P-1 (2) | 7.186 | 10.785 | 11.635 | 113.23 | 92.87 | 104.47 | -556.211 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 7.197 | 10.611 | 11.096 | 113.52 | 90.15 | 104.52 | -55388.725 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 7.312 | 10.879 | 11.714 | 113.26 | 91.96 | 104.11 | -553.666 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.740 | 10.744 | 10.806 | 107.79 | 108.28 | 98.29 | -556.114 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.761 | 10.296 | 10.561 | 106.97 | 105.69 | 97.43 | -55388.628 kJ/mol | 6.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.870 | 10.590 | 10.791 | 107.36 | 105.78 | 98.41 | -553.614 eV | 5.37% | 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.