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 (4) | 8.598 | 6.949 | 8.973 | 90.00 | 101.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.334 | 6.832 | 8.549 | 90.00 | 104.34 | 90.00 | -336.150 eV | 1.82% | Download CIF |
| MACE-OFF | P21 (4) | 8.670 | 6.849 | 8.913 | 90.00 | 102.23 | 90.00 | -65101.536 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 8.649 | 7.010 | 9.035 | 90.00 | 101.75 | 90.00 | -333.369 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 7.256 | 6.429 | 10.583 | 90.00 | 102.54 | 90.00 | -335.386 eV | 6.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.791 | 6.411 | 10.898 | 90.00 | 104.28 | 90.00 | -65101.131 kJ/mol | 6.66% | Download CIF |
| GAFF+UMA | P21 (4) | 8.107 | 6.525 | 10.983 | 90.00 | 103.08 | 90.00 | -332.723 eV | 5.82% | 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.