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) | 10.782 | 14.339 | 14.161 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.786 | 15.232 | 13.996 | 90.00 | 90.00 | 90.00 | -1362.078 eV | 1.24% | Download CIF |
| MACE-OFF | Pbca (61) | 10.458 | 14.542 | 14.547 | 90.00 | 90.00 | 90.00 | -200770.042 kJ/mol | 1.19% | Download CIF |
| UMA | Pbca (61) | 10.790 | 14.982 | 14.403 | 90.00 | 90.00 | 90.00 | -1359.367 eV | 1.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.571 | 15.179 | 12.729 | 90.00 | 90.00 | 90.00 | -1364.192 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 10.843 | 14.340 | 13.440 | 90.00 | 90.00 | 90.00 | -200771.152 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.063 | 14.841 | 13.643 | 90.00 | 90.00 | 90.00 | -1360.085 eV | 1.63% | 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.