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 | P-1 (2) | 7.820 | 9.418 | 11.337 | 99.83 | 100.97 | 100.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.599 | 9.214 | 11.104 | 100.65 | 99.11 | 101.03 | -506.679 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.665 | 9.113 | 11.162 | 100.38 | 100.07 | 101.00 | -63342.779 kJ/mol | 1.27% | Download CIF |
| UMA | P-1 (2) | 7.747 | 9.318 | 11.162 | 99.89 | 100.16 | 101.17 | -504.779 eV | 0.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.357 | 9.426 | 11.346 | 104.02 | 100.13 | 102.13 | -506.671 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.673 | 9.068 | 11.241 | 101.77 | 100.37 | 101.86 | -63342.781 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.707 | 9.367 | 11.219 | 100.72 | 100.28 | 101.22 | -504.745 eV | 0.68% | 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.