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) | 7.480 | 19.424 | 14.779 | 90.00 | 103.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.662 | 19.069 | 14.119 | 90.00 | 102.23 | 90.00 | -1377.824 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.386 | 19.317 | 14.600 | 90.00 | 103.40 | 90.00 | -157978.813 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 7.482 | 19.435 | 14.783 | 90.00 | 103.13 | 90.00 | -1367.825 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.654 | 19.094 | 14.097 | 90.00 | 102.15 | 90.00 | -1377.824 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.358 | 19.414 | 14.576 | 90.00 | 103.28 | 90.00 | -157978.749 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.513 | 19.505 | 14.705 | 90.00 | 102.97 | 90.00 | -1367.794 eV | 0.24% | 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.