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) | 6.333 | 10.127 | 18.497 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.533 | 9.672 | 17.900 | 90.00 | 90.00 | 90.00 | -721.565 eV | 1.81% | Download CIF |
| MACE-OFF | Pbca (61) | 6.466 | 10.385 | 17.933 | 90.00 | 90.00 | 90.00 | -138382.860 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 6.344 | 10.122 | 18.531 | 90.00 | 90.00 | 90.00 | -719.252 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.579 | 9.662 | 17.728 | 90.00 | 90.00 | 90.00 | -721.559 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.492 | 10.375 | 17.847 | 90.00 | 90.00 | 90.00 | -138382.857 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.414 | 10.179 | 18.486 | 90.00 | 90.00 | 90.00 | -719.175 eV | 0.31% | 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.