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 | Pc (7) | 9.135 | 12.434 | 28.088 | 90.00 | 103.14 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 9.160 | 12.210 | 27.728 | 90.00 | 103.58 | 90.00 | -2012.379 eV | 0.60% | Download CIF |
| MACE-OFF | Pc (7) | 8.855 | 12.107 | 27.191 | 90.00 | 103.42 | 90.00 | -220819.435 kJ/mol | 1.51% | Download CIF |
| UMA Best | Pc (7) | 9.142 | 12.333 | 27.746 | 90.00 | 103.35 | 90.00 | -2005.891 eV | 0.37% | Download CIF |
| GAFF+MACE | Pc (7) | 9.328 | 11.949 | 27.897 | 90.00 | 104.87 | 90.00 | -2012.748 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.811 | 12.142 | 27.219 | 90.00 | 103.77 | 90.00 | -220819.432 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Pc (7) | 9.024 | 12.286 | 27.792 | 90.00 | 103.33 | 90.00 | -2005.771 eV | 0.59% | 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.