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) | 7.479 | 14.497 | 14.815 | 90.00 | 109.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.157 | 14.085 | 14.507 | 90.00 | 107.44 | 90.00 | -1056.544 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.403 | 14.257 | 14.618 | 90.00 | 108.77 | 90.00 | -116437.606 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 7.433 | 14.520 | 14.781 | 90.00 | 108.88 | 90.00 | -1051.242 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.174 | 13.840 | 14.795 | 90.00 | 108.93 | 90.00 | -1056.553 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.483 | 14.024 | 14.248 | 90.00 | 109.51 | 90.00 | -116437.872 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.355 | 14.869 | 15.115 | 90.00 | 110.50 | 90.00 | -1051.102 eV | 1.16% | 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.