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) | 5.423 | 22.751 | 9.404 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.354 | 22.591 | 9.155 | 90.00 | 103.14 | 90.00 | -723.630 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 5.260 | 22.561 | 9.323 | 90.00 | 103.90 | 90.00 | -93322.347 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 5.424 | 22.762 | 9.416 | 90.00 | 103.23 | 90.00 | -721.549 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.583 | 22.087 | 8.767 | 90.00 | 105.80 | 90.00 | -723.612 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.521 | 21.478 | 9.301 | 90.00 | 104.17 | 90.00 | -93322.326 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 5.712 | 22.153 | 9.139 | 90.00 | 104.41 | 90.00 | -721.095 eV | 1.91% | 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.