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) | 24.361 | 15.160 | 8.906 | 90.00 | 91.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.268 | 15.030 | 8.762 | 90.00 | 91.54 | 90.00 | -2312.464 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 24.412 | 14.901 | 8.725 | 90.00 | 91.84 | 90.00 | -258118.402 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 24.367 | 15.162 | 8.907 | 90.00 | 91.93 | 90.00 | -2304.256 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.122 | 15.261 | 8.695 | 90.00 | 90.94 | 90.00 | -2312.268 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.083 | 15.120 | 8.596 | 90.00 | 91.49 | 90.00 | -258118.209 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.221 | 15.541 | 8.876 | 90.00 | 91.82 | 90.00 | -2303.696 eV | 0.58% | 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.