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) | 7.032 | 27.903 | 19.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.068 | 27.744 | 19.824 | 90.00 | 90.00 | 90.00 | -2588.777 eV | 0.21% | Download CIF |
| MACE-OFF | Pbca (61) | 6.909 | 28.153 | 19.630 | 90.00 | 90.00 | 90.00 | -314279.302 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pbca (61) | 7.059 | 27.964 | 19.903 | 90.00 | 90.00 | 90.00 | -2573.474 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.999 | 27.526 | 20.048 | 90.00 | 90.00 | 90.00 | -2588.934 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.901 | 27.836 | 19.526 | 90.00 | 90.00 | 90.00 | -314279.511 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.065 | 27.634 | 20.046 | 90.00 | 90.00 | 90.00 | -2573.181 eV | 0.40% | 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.