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) | 6.424 | 22.363 | 9.257 | 90.00 | 100.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.332 | 22.486 | 9.008 | 90.00 | 98.30 | 90.00 | -824.747 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 6.337 | 22.057 | 9.282 | 90.00 | 100.16 | 90.00 | -143185.069 kJ/mol | 0.52% | Download CIF |
| UMA | P21/c (14) | 6.486 | 22.684 | 9.360 | 90.00 | 100.46 | 90.00 | -821.466 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.522 | 22.392 | 8.926 | 90.00 | 98.80 | 90.00 | -824.641 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 6.402 | 21.950 | 9.256 | 90.00 | 100.36 | 90.00 | -143185.085 kJ/mol | 0.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.595 | 22.598 | 9.320 | 90.00 | 100.85 | 90.00 | -821.431 eV | 0.78% | 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.