diff --git a/README.md b/README.md new file mode 100644 index 0000000..490cb2f --- /dev/null +++ b/README.md @@ -0,0 +1,19 @@ +# Alchemical MLIP +This repository contains the code to modify machine learning interatomic potentials (MLIPs) to enable continuous and differentiable alchemical transformations. +The details of the method are described in the paper: [Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials](https://arxiv.org/abs/2404.10746). + +> **Note:** The code is currently under final preparation and will be uploaded here shortly. +> We anticipate having the code ready by the end of this week. +> Please stay tuned for updates! + +## Citation +``` +@misc{nam2024interpolation, + title={Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials}, + author={Juno Nam and Rafael G{\'o}mez-Bombarelli}, + year={2024}, + eprint={2404.10746}, + archivePrefix={arXiv}, + primaryClass={cond-mat.mtrl-sci} +} +```