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) | 13.423 | 6.941 | 28.512 | 90.00 | 103.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.726 | 6.888 | 26.831 | 90.00 | 107.19 | 90.00 | -1725.051 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 13.234 | 6.714 | 27.514 | 90.00 | 103.51 | 90.00 | -174933.995 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 13.428 | 6.941 | 28.519 | 90.00 | 103.58 | 90.00 | -1717.460 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.205 | 6.914 | 26.644 | 90.00 | 103.79 | 90.00 | -1724.719 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.934 | 6.779 | 27.508 | 90.00 | 102.47 | 90.00 | -174934.039 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.176 | 6.828 | 28.143 | 90.00 | 102.50 | 90.00 | -1717.541 eV | 0.89% | 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.