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) | 9.588 | 13.465 | 14.922 | 90.00 | 121.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.399 | 12.933 | 14.824 | 90.00 | 120.24 | 90.00 | -1085.659 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 9.391 | 13.140 | 14.723 | 90.00 | 121.83 | 90.00 | -110228.125 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 9.474 | 13.292 | 14.795 | 90.00 | 120.78 | 90.00 | -1079.638 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.461 | 12.871 | 14.658 | 90.00 | 119.24 | 90.00 | -1085.616 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.328 | 12.966 | 14.712 | 90.00 | 120.35 | 90.00 | -110228.046 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.471 | 13.097 | 14.625 | 90.00 | 119.25 | 90.00 | -1079.555 eV | 1.18% | 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.