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) | 8.963 | 20.526 | 14.616 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.529 | 20.640 | 15.017 | 90.00 | 90.00 | 90.00 | -1626.254 eV | 1.36% | Download CIF |
| MACE-OFF | Pbca (61) | 8.401 | 20.676 | 14.880 | 90.00 | 90.00 | 90.00 | -270021.513 kJ/mol | 1.47% | Download CIF |
| UMA Best | Pbca (61) | 8.964 | 20.541 | 14.621 | 90.00 | 90.00 | 90.00 | -1620.977 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.849 | 20.455 | 14.626 | 90.00 | 90.00 | 90.00 | -1626.098 eV | 0.28% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.137 | 20.179 | 14.122 | 90.00 | 90.00 | 90.00 | -270021.046 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.320 | 20.211 | 14.337 | 90.00 | 90.00 | 90.00 | -1620.738 eV | 1.24% | 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.