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) | 12.655 | 32.365 | 10.778 | 90.00 | 104.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.246 | 31.895 | 10.666 | 90.00 | 107.04 | 90.00 | -2779.971 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.504 | 32.312 | 10.674 | 90.00 | 104.46 | 90.00 | -335854.119 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 12.657 | 32.367 | 10.779 | 90.00 | 104.64 | 90.00 | -2766.541 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.367 | 31.583 | 10.835 | 90.00 | 108.37 | 90.00 | -2780.187 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.474 | 32.067 | 10.673 | 90.00 | 105.28 | 90.00 | -335854.088 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.661 | 31.657 | 10.882 | 90.00 | 104.93 | 90.00 | -2766.259 eV | 0.56% | 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.