many-body-nanoparticle-potential-ml
yilong-sim/many-body-nanoparticle-potential-ml
Jupyter Notebook
Physics-informed machine learning potential for nanoparticle self-assembly: 3000x faster than explicit simulation. Permutationally invariant polynomials fitted to CG MD potentials of mean force. Reproduces 1D strings, 2D sheets, 3D aggregates. npj Computational Materials 2023.