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 | C2/c (15) | 22.559 | 11.875 | 19.234 | 90.00 | 112.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.108 | 11.653 | 18.510 | 90.00 | 109.39 | 90.00 | -3071.560 eV | 1.52% | Download CIF |
| MACE-OFF | C2/c (15) | 22.232 | 11.851 | 19.016 | 90.00 | 112.57 | 90.00 | -325309.393 kJ/mol | 0.51% | Download CIF |
| UMA Best | C2/c (15) | 22.452 | 11.911 | 19.146 | 90.00 | 112.18 | 90.00 | -3055.051 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.655 | 12.463 | 18.550 | 107.33 | 90.00 | 117.88 | -1535.688 eV | 15.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.717 | 12.493 | 18.905 | 108.31 | 90.00 | 117.97 | -162654.928 kJ/mol | 15.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.848 | 12.629 | 19.014 | 108.30 | 90.00 | 117.98 | -1527.554 eV | 15.49% | 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.