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) | 12.613 | 15.097 | 20.378 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.819 | 14.868 | 19.950 | 90.00 | 90.00 | 90.00 | -2604.751 eV | 1.65% | Download CIF |
| MACE-OFF | Pbca (61) | 12.222 | 14.907 | 19.990 | 90.00 | 90.00 | 90.00 | -271470.888 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pbca (61) | 12.441 | 15.079 | 20.298 | 90.00 | 90.00 | 90.00 | -2596.419 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.872 | 14.865 | 19.874 | 90.00 | 90.00 | 90.00 | -2604.535 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.207 | 14.817 | 19.805 | 90.00 | 90.00 | 90.00 | -271471.107 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.394 | 14.976 | 20.092 | 90.00 | 90.00 | 90.00 | -2596.403 eV | 0.66% | 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.