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) | 16.122 | 6.715 | 18.426 | 90.00 | 104.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.972 | 6.664 | 18.149 | 90.00 | 102.82 | 90.00 | -1354.901 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 15.933 | 6.664 | 18.128 | 90.00 | 104.90 | 90.00 | -161454.905 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 16.150 | 6.763 | 18.592 | 90.00 | 104.08 | 90.00 | -1351.287 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.739 | 6.744 | 17.925 | 90.00 | 102.83 | 90.00 | -1354.543 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.584 | 6.794 | 17.979 | 90.00 | 103.13 | 90.00 | -161454.793 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.328 | 6.665 | 18.389 | 90.00 | 103.95 | 90.00 | -1351.382 eV | 0.39% | 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.