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 | C2/c (15) | 24.178 | 11.078 | 17.481 | 90.00 | 119.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.252 | 10.787 | 17.462 | 90.00 | 118.40 | 90.00 | -2715.760 eV | 1.22% | Download CIF |
| MACE-OFF | C2/c (15) | 23.747 | 11.099 | 17.297 | 90.00 | 119.21 | 90.00 | -287759.026 kJ/mol | 0.56% | Download CIF |
| UMA Best | C2/c (15) | 24.181 | 11.080 | 17.483 | 90.00 | 119.78 | 90.00 | -2704.836 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.064 | 10.824 | 17.703 | 90.00 | 118.52 | 90.00 | -2715.669 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.410 | 11.515 | 17.257 | 90.00 | 122.20 | 90.00 | -287759.602 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.215 | 11.128 | 17.686 | 90.00 | 120.61 | 90.00 | -2704.504 eV | 0.37% | 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.