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) | 5.878 | 8.847 | 12.764 | 90.00 | 104.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.344 | 8.106 | 13.482 | 90.00 | 113.19 | 90.00 | -368.896 eV | 4.47% | Download CIF |
| MACE-OFF | P21/c (14) | 5.980 | 8.413 | 12.981 | 90.00 | 108.65 | 90.00 | -75080.813 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 5.891 | 8.879 | 12.859 | 90.00 | 104.30 | 90.00 | -367.654 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.333 | 8.117 | 13.488 | 90.00 | 113.26 | 90.00 | -368.896 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.908 | 8.465 | 13.064 | 90.00 | 109.31 | 90.00 | -75080.813 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.742 | 8.977 | 12.922 | 90.00 | 103.62 | 90.00 | -367.653 eV | 0.91% | 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.