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 | P43 (78) | 15.926 | 15.926 | 6.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 15.644 | 15.644 | 6.661 | 90.00 | 90.00 | 90.00 | -1064.782 eV | 0.98% | Download CIF |
| MACE-OFF | P43 (78) | 15.838 | 15.838 | 6.431 | 90.00 | 90.00 | 90.00 | -161205.007 kJ/mol | 0.38% | Download CIF |
| UMA Best | P43 (78) | 15.933 | 15.933 | 6.512 | 90.00 | 90.00 | 90.00 | -1061.924 eV | 0.02% | Download CIF |
| GAFF+MACE | P43 (78) | 15.089 | 15.089 | 7.170 | 90.00 | 90.00 | 90.00 | -1064.915 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 15.376 | 15.376 | 6.855 | 90.00 | 90.00 | 90.00 | -161204.911 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P43 (78) | 15.675 | 15.675 | 6.915 | 90.00 | 90.00 | 90.00 | -1061.441 eV | 1.57% | 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.