ANI-1-like Machine Learning Potential in Julia (ANI1JL)

This is my final project for my Computational Science and Engineering (CSE) Certificate (Spring 2022) https://oden.utexas.edu/academics/undergraduates/computational-science-and-engineering-certificate/

Dependencies

Required: Flux, NNlib, JLD, BSON, PyCall

Optional: Zygote, Plots, Random

References:

Original ANI-1 paper

ANI-1 implemented with PyTorch

Test dataset used