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) | 10.244 | 13.920 | 16.328 | 90.00 | 126.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.042 | 14.047 | 15.875 | 90.00 | 125.85 | 90.00 | -1265.339 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 10.175 | 13.760 | 16.160 | 90.00 | 126.61 | 90.00 | -161657.054 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 10.247 | 13.925 | 16.334 | 90.00 | 126.41 | 90.00 | -1259.534 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.104 | 14.062 | 15.864 | 90.00 | 126.31 | 90.00 | -1265.380 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.240 | 13.588 | 16.133 | 90.00 | 126.38 | 90.00 | -161656.998 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.822 | 13.448 | 16.558 | 90.00 | 127.92 | 90.00 | -1258.907 eV | 1.88% | 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.