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) | 6.293 | 21.082 | 11.654 | 90.00 | 119.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.491 | 20.090 | 11.652 | 90.00 | 122.14 | 90.00 | -792.622 eV | 1.57% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.212 | 21.063 | 11.576 | 90.00 | 119.02 | 90.00 | -177453.048 kJ/mol | 0.37% | Download CIF |
| UMA | P21/c (14) | 6.382 | 21.400 | 11.835 | 90.00 | 119.43 | 90.00 | -786.745 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.503 | 20.063 | 11.619 | 90.00 | 122.07 | 90.00 | -792.650 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.168 | 21.184 | 11.468 | 90.00 | 118.25 | 90.00 | -177452.762 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.411 | 21.425 | 11.840 | 90.00 | 119.51 | 90.00 | -786.748 eV | 0.86% | 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.