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) | 5.979 | 23.534 | 9.538 | 90.00 | 91.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.255 | 22.426 | 9.125 | 90.00 | 91.38 | 90.00 | -857.063 eV | 2.31% | Download CIF |
| MACE-OFF | P21 (4) | 5.640 | 23.927 | 9.594 | 90.00 | 92.01 | 90.00 | -117835.406 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 5.984 | 23.552 | 9.545 | 90.00 | 91.08 | 90.00 | -851.692 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.668 | 22.004 | 8.687 | 90.00 | 93.88 | 90.00 | -857.170 eV | 4.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.405 | 22.681 | 8.866 | 90.00 | 92.08 | 90.00 | -117834.947 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21 (4) | 6.558 | 22.752 | 9.016 | 90.00 | 91.78 | 90.00 | -851.440 eV | 3.15% | 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.