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) | 11.139 | 16.514 | 15.050 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.724 | 16.664 | 14.830 | 90.00 | 90.00 | 90.00 | -1971.096 eV | 1.02% | Download CIF |
| MACE-OFF | Pbca (61) | 10.967 | 16.392 | 14.545 | 90.00 | 90.00 | 90.00 | -239602.432 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pbca (61) | 11.159 | 16.525 | 15.081 | 90.00 | 90.00 | 90.00 | -1966.301 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.760 | 16.670 | 14.768 | 90.00 | 90.00 | 90.00 | -1971.100 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.001 | 16.363 | 14.524 | 90.00 | 90.00 | 90.00 | -239602.429 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.240 | 16.512 | 14.990 | 90.00 | 90.00 | 90.00 | -1966.096 eV | 0.22% | 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.