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) | 10.850 | 10.850 | 34.363 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 10.798 | 10.798 | 34.281 | 90.00 | 90.00 | 90.00 | -2719.082 eV | 0.20% | Download CIF |
| MACE-OFF | P43212 (96) | 10.791 | 10.791 | 33.962 | 90.00 | 90.00 | 90.00 | -319456.712 kJ/mol | 0.38% | Download CIF |
| UMA Best | P43212 (96) | 10.851 | 10.851 | 34.368 | 90.00 | 90.00 | 90.00 | -2706.484 eV | 0.01% | Download CIF |
| GAFF+MACE | P43212 (96) | 10.698 | 10.698 | 34.512 | 90.00 | 90.00 | 90.00 | -2719.047 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 10.762 | 10.762 | 33.206 | 90.00 | 90.00 | 90.00 | -319457.005 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.797 | 10.797 | 34.819 | 90.00 | 90.00 | 90.00 | -2706.065 eV | 0.38% | 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.