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) | 7.866 | 14.586 | 18.631 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.505 | 14.961 | 17.278 | 90.00 | 90.00 | 90.00 | -1468.600 eV | 2.40% | Download CIF |
| MACE-OFF | Pbca (61) | 7.760 | 13.850 | 18.284 | 90.00 | 90.00 | 90.00 | -176919.344 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pbca (61) | 7.853 | 14.568 | 18.560 | 90.00 | 90.00 | 90.00 | -1463.003 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.595 | 14.623 | 17.899 | 90.00 | 90.00 | 90.00 | -1468.299 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.726 | 13.985 | 18.235 | 90.00 | 90.00 | 90.00 | -176919.261 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.781 | 14.575 | 18.161 | 90.00 | 90.00 | 90.00 | -1462.964 eV | 0.61% | 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.