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) | 15.892 | 4.945 | 22.564 | 90.00 | 117.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.981 | 4.962 | 22.037 | 90.00 | 118.37 | 90.00 | -1043.007 eV | 0.62% | Download CIF |
| MACE-OFF Best | P21/c (14) | 15.884 | 4.946 | 22.564 | 90.00 | 117.53 | 90.00 | -124069.476 kJ/mol | 0.01% | Download CIF |
| UMA | P21/c (14) | 15.902 | 4.948 | 22.577 | 90.00 | 117.54 | 90.00 | -1038.679 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.983 | 5.044 | 21.684 | 90.00 | 118.12 | 90.00 | -1043.030 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.733 | 4.991 | 22.277 | 90.00 | 117.15 | 90.00 | -124069.503 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.324 | 4.885 | 22.710 | 90.00 | 119.12 | 90.00 | -1038.590 eV | 0.91% | 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.