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 | P-1 (2) | 8.457 | 9.318 | 11.531 | 68.83 | 85.42 | 65.58 | - | - | Download CIF |
| MACE | P-1 (2) | 8.254 | 9.610 | 11.370 | 67.19 | 75.99 | 66.50 | -513.141 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.104 | 9.064 | 11.019 | 69.70 | 85.00 | 66.14 | -53911.445 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 8.430 | 9.285 | 11.434 | 69.25 | 85.69 | 65.75 | -511.756 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.169 | 9.197 | 11.179 | 106.81 | 97.39 | 118.84 | -512.826 eV | 11.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.114 | 9.097 | 10.860 | 70.11 | 84.38 | 65.63 | -53911.442 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.557 | 9.241 | 11.044 | 69.99 | 83.41 | 64.22 | -511.749 eV | 1.46% | 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.