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) | 11.588 | 5.149 | 15.304 | 90.00 | 117.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.479 | 3.821 | 17.877 | 90.00 | 115.72 | 90.00 | -525.086 eV | 7.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.433 | 5.160 | 14.875 | 90.00 | 117.66 | 90.00 | -63853.662 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.667 | 5.177 | 15.384 | 90.00 | 117.51 | 90.00 | -520.854 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 11.373 | 5.157 | 13.585 | 90.00 | 106.30 | 90.00 | -524.587 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.654 | 5.527 | 12.756 | 90.00 | 111.12 | 90.00 | -63853.655 kJ/mol | 4.68% | Download CIF |
| GAFF+UMA | P21 (4) | 11.860 | 5.571 | 13.158 | 90.00 | 109.06 | 90.00 | -520.786 eV | 4.87% | 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.