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 (4) | 11.313 | 6.289 | 17.375 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.220 | 6.117 | 17.075 | 90.00 | 93.06 | 90.00 | -792.285 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 11.179 | 6.177 | 16.976 | 90.00 | 94.52 | 90.00 | -89451.280 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 11.317 | 6.256 | 17.313 | 90.00 | 93.64 | 90.00 | -788.652 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 11.197 | 6.218 | 16.861 | 90.00 | 94.56 | 90.00 | -792.244 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.168 | 6.323 | 16.530 | 90.00 | 96.01 | 90.00 | -89451.265 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 11.318 | 6.465 | 16.727 | 90.00 | 96.20 | 90.00 | -788.606 eV | 1.41% | 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.