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) | 5.530 | 13.549 | 15.082 | 90.00 | 105.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.174 | 12.570 | 14.944 | 90.00 | 106.12 | 90.00 | -705.359 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 5.579 | 12.683 | 14.524 | 90.00 | 106.56 | 90.00 | -92348.934 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 5.533 | 13.555 | 15.084 | 90.00 | 105.60 | 90.00 | -704.456 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.178 | 12.668 | 14.923 | 90.00 | 105.92 | 90.00 | -705.327 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.792 | 12.582 | 14.234 | 90.00 | 107.55 | 90.00 | -92348.899 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.764 | 13.160 | 15.108 | 90.00 | 107.58 | 90.00 | -704.305 eV | 1.40% | 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.