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/c (14) | 8.804 | 15.804 | 19.028 | 90.00 | 108.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.783 | 15.586 | 18.737 | 90.00 | 109.87 | 90.00 | -1684.948 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.725 | 15.618 | 18.896 | 90.00 | 108.84 | 90.00 | -189064.442 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 8.794 | 15.720 | 19.018 | 90.00 | 108.51 | 90.00 | -1681.673 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.865 | 15.430 | 18.735 | 90.00 | 110.31 | 90.00 | -1684.935 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.448 | 15.315 | 19.167 | 90.00 | 109.50 | 90.00 | -189064.743 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.964 | 14.754 | 19.620 | 90.00 | 107.38 | 90.00 | -1681.332 eV | 2.03% | 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.