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) | 10.787 | 14.260 | 14.218 | 90.00 | 112.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.192 | 13.934 | 12.367 | 90.00 | 109.84 | 90.00 | -1267.301 eV | 4.96% | Download CIF |
| MACE-OFF | P21/c (14) | 10.605 | 14.121 | 13.917 | 90.00 | 113.61 | 90.00 | -188712.294 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 10.803 | 14.279 | 14.241 | 90.00 | 112.44 | 90.00 | -1265.003 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.155 | 13.888 | 12.417 | 90.00 | 109.67 | 90.00 | -1267.304 eV | 4.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.541 | 14.186 | 13.936 | 90.00 | 113.27 | 90.00 | -188712.300 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.580 | 14.306 | 14.717 | 90.00 | 112.06 | 90.00 | -1264.895 eV | 0.98% | 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.