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) | 5.475 | 17.649 | 13.891 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.587 | 16.827 | 14.081 | 90.00 | 94.00 | 90.00 | -903.460 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 5.416 | 17.266 | 13.653 | 90.00 | 94.19 | 90.00 | -103701.914 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 5.474 | 17.618 | 13.878 | 90.00 | 94.35 | 90.00 | -899.473 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.681 | 16.962 | 14.136 | 90.00 | 91.27 | 90.00 | -903.313 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.497 | 17.090 | 13.467 | 90.00 | 94.83 | 90.00 | -103701.869 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.468 | 17.285 | 13.772 | 90.00 | 94.90 | 90.00 | -899.306 eV | 0.56% | 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.