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) | 8.888 | 13.650 | 10.369 | 90.00 | 94.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.312 | 13.205 | 10.310 | 90.00 | 92.03 | 90.00 | -815.700 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.522 | 13.484 | 9.925 | 90.00 | 91.38 | 90.00 | -97708.572 kJ/mol | 1.85% | Download CIF |
| UMA | P21/c (14) | 8.673 | 13.626 | 10.294 | 90.00 | 92.20 | 90.00 | -812.239 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.277 | 13.047 | 10.588 | 90.00 | 92.18 | 90.00 | -815.730 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.651 | 13.407 | 9.887 | 90.00 | 92.89 | 90.00 | -97708.495 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.982 | 13.464 | 10.294 | 90.00 | 94.09 | 90.00 | -811.893 eV | 0.53% | 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.