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) | 7.150 | 15.923 | 15.096 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.134 | 15.958 | 13.994 | 90.00 | 90.00 | 90.00 | -1064.457 eV | 1.29% | Download CIF |
| MACE-OFF | Pbca (61) | 7.071 | 16.054 | 15.051 | 90.00 | 90.00 | 90.00 | -144794.960 kJ/mol | 0.37% | Download CIF |
| UMA Best | Pbca (61) | 7.145 | 15.943 | 15.122 | 90.00 | 90.00 | 90.00 | -1059.444 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.274 | 14.337 | 15.408 | 90.00 | 90.00 | 90.00 | -1063.472 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.103 | 14.670 | 16.479 | 90.00 | 90.00 | 90.00 | -144794.482 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.175 | 14.873 | 16.508 | 90.00 | 90.00 | 90.00 | -1058.769 eV | 2.72% | 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.