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 | P21/c (14) | 6.036 | 10.779 | 12.098 | 90.00 | 115.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.739 | 10.795 | 12.005 | 90.00 | 114.99 | 90.00 | -426.428 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.906 | 10.671 | 11.728 | 90.00 | 113.77 | 90.00 | -65825.294 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 6.018 | 10.956 | 12.163 | 90.00 | 115.35 | 90.00 | -423.575 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.740 | 11.177 | 11.375 | 90.00 | 114.38 | 90.00 | -426.377 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.879 | 10.714 | 11.688 | 90.00 | 113.22 | 90.00 | -65825.287 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.030 | 11.148 | 12.016 | 90.00 | 115.61 | 90.00 | -423.327 eV | 0.73% | 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.