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) | 8.620 | 6.720 | 10.440 | 90.00 | 99.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.062 | 6.983 | 9.898 | 90.00 | 101.40 | 90.00 | -411.143 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 8.304 | 6.524 | 10.336 | 90.00 | 101.24 | 90.00 | -49578.057 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.626 | 6.723 | 10.447 | 90.00 | 99.47 | 90.00 | -408.424 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.506 | 7.075 | 9.328 | 90.00 | 104.61 | 90.00 | -410.838 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.358 | 7.113 | 9.394 | 90.00 | 107.89 | 90.00 | -49577.617 kJ/mol | 3.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.912 | 7.218 | 9.725 | 90.00 | 105.08 | 90.00 | -407.982 eV | 3.46% | 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.