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) | 11.624 | 6.627 | 17.132 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.566 | 6.865 | 17.156 | 90.00 | 107.89 | 90.00 | -879.969 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.529 | 6.653 | 16.947 | 90.00 | 107.28 | 90.00 | -93364.419 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 11.607 | 6.669 | 17.220 | 90.00 | 107.24 | 90.00 | -876.683 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.542 | 6.910 | 17.156 | 90.00 | 108.12 | 90.00 | -879.960 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.483 | 6.702 | 16.928 | 90.00 | 107.96 | 90.00 | -93364.421 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.563 | 6.733 | 17.181 | 90.00 | 108.02 | 90.00 | -876.625 eV | 0.48% | 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.