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/m (11) | 9.696 | 6.606 | 13.385 | 90.00 | 110.25 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 9.369 | 6.826 | 13.389 | 90.00 | 110.04 | 90.00 | -573.464 eV | 1.14% | Download CIF |
| MACE-OFF | P21/m (11) | 9.540 | 6.527 | 13.131 | 90.00 | 110.62 | 90.00 | -56321.629 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/m (11) | 9.696 | 6.610 | 13.390 | 90.00 | 110.31 | 90.00 | -571.974 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.504 | 6.935 | 12.716 | 90.00 | 110.83 | 90.00 | -573.498 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.530 | 6.591 | 12.785 | 90.00 | 111.17 | 90.00 | -56321.479 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 9.692 | 6.791 | 12.839 | 90.00 | 109.88 | 90.00 | -571.806 eV | 1.19% | 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.