DeepQMC implements variational quantum Monte Carlo for electrons in molecules, using deep neural networks as trial wave functions. The package is based on JAX and Haiku. Besides the core functionality, it contains an implementation of the PauliNet ansatz.
Install and update using Pip:
pip install -U deepqmc -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
To install DeepQMC from a local Git repository run:
git clone https://github.com/deepqmc/deepqmc
cd deepqmc
pip install -e .[dev] -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
For further information about the DeepQMC package and tutorials covering the basic usage visit the documentation.