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) | 14.871 | 3.956 | 17.568 | 90.00 | 116.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.807 | 3.964 | 17.561 | 90.00 | 116.09 | 90.00 | -644.405 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 14.767 | 3.830 | 17.350 | 90.00 | 117.45 | 90.00 | -82706.659 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 14.875 | 3.958 | 17.583 | 90.00 | 116.54 | 90.00 | -642.132 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.643 | 3.999 | 17.547 | 90.00 | 114.83 | 90.00 | -644.409 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.946 | 3.747 | 17.454 | 90.00 | 116.43 | 90.00 | -82706.596 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.031 | 3.911 | 17.590 | 90.00 | 115.79 | 90.00 | -642.004 eV | 0.46% | 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.