NicholasHattrup

actual

A local-first personal finance app

KAMEL-LOBE

Kernel-Averaging Method to Eliminate Length-of-Bin Effects (KAMEL-LOBE)

mpire

A Python package for easy multiprocessing, but faster than multiprocessing

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

AIRS

Artificial Intelligence Research for Science (AIRS)

lammps-tutorials

LAMMPS tutorials for Beginners

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

babyagi

cookiecutter-pypackage

Cookiecutter template for a Python package.

chemistry_drawer

Draw molecules with plotly!

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

presto

Python-based reactions in explicit solvent with trajectories via ONIOM

personal-website

Code that'll help you kickstart a personal website that showcases your work as a software developer.

gnn_interactions

Code for reproducing experiments in "On the Ability of Graph Neural Networks to Model Interactions Between Vertices"

torchmd-net

Neural network potentials

cookiecutter-data-science

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.