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) | 4.871 | 4.871 | 32.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 4.889 | 4.889 | 31.956 | 90.00 | 90.00 | 90.00 | -511.664 eV | 0.28% | Download CIF |
| MACE-OFF | P43212 (96) | 4.658 | 4.658 | 29.464 | 90.00 | 90.00 | 90.00 | -93626.850 kJ/mol | 2.90% | Download CIF |
| UMA | P43212 (96) | 4.895 | 4.895 | 32.357 | 90.00 | 90.00 | 90.00 | -511.330 eV | 0.21% | Download CIF |
| GAFF+MACE Best | P43212 (96) | 4.890 | 4.890 | 32.219 | 90.00 | 90.00 | 90.00 | -511.685 eV | 0.16% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 4.652 | 4.652 | 29.877 | 90.00 | 90.00 | 90.00 | -93626.745 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | P43212 (96) | 4.888 | 4.888 | 32.574 | 90.00 | 90.00 | 90.00 | -511.298 eV | 0.27% | 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.