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) | 9.704 | 5.715 | 21.800 | 90.00 | 110.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.316 | 5.786 | 21.897 | 90.00 | 113.29 | 90.00 | -725.820 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.464 | 5.585 | 21.470 | 90.00 | 111.56 | 90.00 | -103234.935 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 9.744 | 5.744 | 21.887 | 90.00 | 110.89 | 90.00 | -722.413 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.289 | 5.834 | 21.744 | 90.00 | 114.10 | 90.00 | -725.804 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.492 | 5.608 | 21.372 | 90.00 | 112.29 | 90.00 | -103234.947 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.865 | 5.813 | 21.781 | 90.00 | 113.02 | 90.00 | -722.381 eV | 0.78% | 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.