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 | Pbca (61) | 7.140 | 16.444 | 12.029 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.832 | 16.615 | 11.695 | 90.00 | 90.00 | 90.00 | -929.337 eV | 1.36% | Download CIF |
| MACE-OFF | Pbca (61) | 7.277 | 15.231 | 11.938 | 90.00 | 90.00 | 90.00 | -119258.624 kJ/mol | 1.67% | Download CIF |
| UMA | Pbca (61) | 7.067 | 16.051 | 12.039 | 90.00 | 90.00 | 90.00 | -925.667 eV | 0.58% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.958 | 16.102 | 11.732 | 90.00 | 90.00 | 90.00 | -929.132 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.156 | 15.639 | 11.798 | 90.00 | 90.00 | 90.00 | -119258.520 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.131 | 16.150 | 11.933 | 90.00 | 90.00 | 90.00 | -925.542 eV | 0.45% | 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.