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) | 16.754 | 7.925 | 13.049 | 90.00 | 104.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.296 | 7.882 | 13.060 | 90.00 | 108.80 | 90.00 | -1094.362 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 16.369 | 7.667 | 12.611 | 90.00 | 105.82 | 90.00 | -112104.195 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 16.695 | 7.948 | 12.939 | 90.00 | 105.36 | 90.00 | -1088.798 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.294 | 7.838 | 13.122 | 90.00 | 109.03 | 90.00 | -1094.372 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.358 | 7.520 | 12.662 | 90.00 | 103.49 | 90.00 | -112104.279 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.709 | 7.491 | 13.247 | 90.00 | 100.17 | 90.00 | -1088.812 eV | 1.63% | 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.