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 | P43212 (96) | 12.039 | 12.039 | 17.979 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 11.727 | 11.727 | 17.988 | 90.00 | 90.00 | 90.00 | -1744.719 eV | 0.87% | Download CIF |
| MACE-OFF | P43212 (96) | 11.584 | 11.584 | 17.989 | 90.00 | 90.00 | 90.00 | -228204.527 kJ/mol | 1.27% | Download CIF |
| UMA Best | P43212 (96) | 11.807 | 11.807 | 18.086 | 90.00 | 90.00 | 90.00 | -1742.039 eV | 0.74% | Download CIF |
| GAFF+MACE | P43212 (96) | 11.162 | 11.162 | 19.937 | 90.00 | 90.00 | 90.00 | -1744.698 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 11.562 | 11.562 | 18.102 | 90.00 | 90.00 | 90.00 | -228204.531 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P43212 (96) | 11.729 | 11.729 | 18.317 | 90.00 | 90.00 | 90.00 | -1742.175 eV | 1.17% | 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.