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) | 7.628 | 38.158 | 10.729 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.670 | 37.866 | 10.584 | 90.00 | 90.00 | 90.00 | -2255.835 eV | 0.44% | Download CIF |
| MACE-OFF | Pbca (61) | 7.444 | 37.688 | 10.558 | 90.00 | 90.00 | 90.00 | -225322.136 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 7.665 | 38.298 | 10.806 | 90.00 | 90.00 | 90.00 | -2242.993 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.688 | 37.805 | 10.680 | 90.00 | 90.00 | 90.00 | -2255.389 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.515 | 37.773 | 10.614 | 90.00 | 90.00 | 90.00 | -225322.036 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.698 | 37.967 | 10.883 | 90.00 | 90.00 | 90.00 | -2242.943 eV | 0.48% | 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.