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 | P21/c (14) | 11.243 | 10.187 | 8.969 | 90.00 | 104.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.715 | 10.334 | 8.577 | 90.00 | 101.28 | 90.00 | -637.473 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.888 | 9.886 | 8.848 | 90.00 | 107.01 | 90.00 | -66010.692 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 11.249 | 10.195 | 8.972 | 90.00 | 104.50 | 90.00 | -635.122 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.035 | 9.242 | 8.898 | 90.00 | 99.48 | 90.00 | -637.531 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.779 | 9.093 | 9.246 | 90.00 | 104.25 | 90.00 | -66010.879 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.126 | 9.393 | 9.247 | 90.00 | 102.26 | 90.00 | -634.895 eV | 2.20% | 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.