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) | 12.530 | 10.077 | 9.572 | 90.00 | 94.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.842 | 10.112 | 9.552 | 90.00 | 96.00 | 90.00 | -788.297 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 12.246 | 9.813 | 9.479 | 90.00 | 93.01 | 90.00 | -113293.708 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 12.533 | 10.076 | 9.579 | 90.00 | 94.45 | 90.00 | -784.355 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.450 | 9.956 | 9.308 | 90.00 | 92.33 | 90.00 | -788.009 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.290 | 9.748 | 9.483 | 90.00 | 92.03 | 90.00 | -113293.715 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.834 | 9.702 | 9.650 | 90.00 | 93.31 | 90.00 | -784.245 eV | 1.27% | 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.