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) | 8.887 | 24.908 | 19.096 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.608 | 25.041 | 18.817 | 90.00 | 90.00 | 90.00 | -2739.601 eV | 0.86% | Download CIF |
| MACE-OFF | Pbca (61) | 8.499 | 24.712 | 18.844 | 90.00 | 90.00 | 90.00 | -289829.588 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 8.889 | 24.994 | 19.009 | 90.00 | 90.00 | 90.00 | -2723.843 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.932 | 25.345 | 20.086 | 90.00 | 90.00 | 90.00 | -2739.220 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.949 | 25.263 | 19.694 | 90.00 | 90.00 | 90.00 | -289828.452 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.347 | 25.355 | 19.828 | 90.00 | 90.00 | 90.00 | -2723.538 eV | 1.95% | 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.