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) | 11.710 | 16.399 | 10.738 | 90.00 | 113.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.501 | 16.123 | 10.491 | 90.00 | 113.99 | 90.00 | -1209.490 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.710 | 15.627 | 10.516 | 90.00 | 113.08 | 90.00 | -193092.913 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.714 | 16.403 | 10.744 | 90.00 | 113.58 | 90.00 | -1199.929 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.548 | 16.076 | 10.465 | 90.00 | 114.77 | 90.00 | -1209.500 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.121 | 14.991 | 10.533 | 90.00 | 112.68 | 90.00 | -193092.947 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.380 | 15.784 | 10.812 | 90.00 | 113.44 | 90.00 | -1199.688 eV | 1.71% | 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.