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) | 21.259 | 9.226 | 23.706 | 90.00 | 112.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.056 | 9.011 | 23.715 | 90.00 | 112.51 | 90.00 | -2556.630 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 21.001 | 8.982 | 23.392 | 90.00 | 113.14 | 90.00 | -293017.902 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 21.209 | 9.176 | 23.732 | 90.00 | 112.91 | 90.00 | -2546.438 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.399 | 8.551 | 25.194 | 90.00 | 114.84 | 90.00 | -2557.491 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.841 | 8.930 | 23.606 | 90.00 | 112.68 | 90.00 | -293017.618 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.893 | 9.008 | 23.737 | 90.00 | 112.44 | 90.00 | -2546.398 eV | 0.75% | 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.