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) | 5.726 | 21.653 | 12.162 | 90.00 | 114.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.877 | 22.031 | 11.728 | 90.00 | 116.11 | 90.00 | -820.542 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 5.621 | 21.468 | 12.166 | 90.00 | 113.22 | 90.00 | -175718.559 kJ/mol | 0.57% | Download CIF |
| UMA | P21/c (14) | 5.843 | 21.943 | 12.400 | 90.00 | 114.38 | 90.00 | -816.161 eV | 0.90% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 5.726 | 21.653 | 12.162 | 90.00 | 114.47 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.598 | 21.703 | 12.026 | 90.00 | 112.13 | 90.00 | -175718.391 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.842 | 21.834 | 12.317 | 90.00 | 112.19 | 90.00 | -816.045 eV | 0.90% | 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.