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 | Pbca (61) | 16.819 | 17.320 | 23.269 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 16.490 | 17.225 | 23.208 | 90.00 | 90.00 | 90.00 | -4491.795 eV | 0.46% | Download CIF |
| MACE-OFF | Pbca (61) | 16.476 | 17.167 | 23.117 | 90.00 | 90.00 | 90.00 | -330307.345 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 16.675 | 17.231 | 23.277 | 90.00 | 90.00 | 90.00 | -4471.296 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 16.367 | 17.364 | 22.591 | 90.00 | 90.00 | 90.00 | -4492.490 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 16.314 | 17.189 | 22.507 | 90.00 | 90.00 | 90.00 | -330307.285 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 16.645 | 17.059 | 22.961 | 90.00 | 90.00 | 90.00 | -4470.961 eV | 0.65% | 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.