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) | 12.609 | 14.633 | 8.659 | 90.00 | 104.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.738 | 14.038 | 8.572 | 90.00 | 103.73 | 90.00 | -1027.829 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.479 | 14.514 | 8.466 | 90.00 | 105.07 | 90.00 | -126662.619 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.615 | 14.640 | 8.662 | 90.00 | 104.34 | 90.00 | -1023.457 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.792 | 14.166 | 8.438 | 90.00 | 102.07 | 90.00 | -1027.773 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.345 | 14.577 | 8.412 | 90.00 | 98.13 | 90.00 | -126662.489 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.502 | 14.862 | 8.475 | 90.00 | 98.28 | 90.00 | -1023.292 eV | 1.32% | 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.