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) | 12.725 | 11.601 | 15.075 | 90.00 | 123.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.571 | 11.195 | 14.482 | 90.00 | 122.02 | 90.00 | -1270.350 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.624 | 11.159 | 14.653 | 90.00 | 123.84 | 90.00 | -127113.842 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 12.760 | 11.572 | 14.967 | 90.00 | 123.48 | 90.00 | -1263.542 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.659 | 11.128 | 14.482 | 90.00 | 122.72 | 90.00 | -1270.328 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.649 | 11.126 | 14.586 | 90.00 | 124.04 | 90.00 | -127113.884 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.779 | 11.468 | 14.945 | 90.00 | 123.96 | 90.00 | -1263.553 eV | 0.47% | 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.