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) | 13.257 | 15.229 | 13.654 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.906 | 13.921 | 13.591 | 90.00 | 90.00 | 90.00 | -1800.823 eV | 1.95% | Download CIF |
| MACE-OFF | Pbca (61) | 12.378 | 15.242 | 13.645 | 90.00 | 90.00 | 90.00 | -211477.417 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 13.098 | 15.237 | 13.665 | 90.00 | 90.00 | 90.00 | -1791.139 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.306 | 14.634 | 13.657 | 90.00 | 90.00 | 90.00 | -1800.672 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.020 | 14.927 | 13.883 | 90.00 | 90.00 | 90.00 | -211477.527 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.523 | 14.817 | 14.128 | 90.00 | 90.00 | 90.00 | -1790.940 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.