A set of useful perceptually uniform colormaps for plotting scientific data

ShellSage saves sysadmins’ sanity by solving shell script snafus super swiftly

Crash Course Machine Learning for Chemists

Particle-mesh based calculations of long-range interactions in PyTorch

Torch-native, batchable, atomistic simulations.

A curated list for awesome discrete diffusion models resources.

TorchCFM: a Conditional Flow Matching library

PyTorch implementation of normalizing flow models

Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling

Build neural networks for machine learning force fields with JAX

An easy to use PyTorch implementation of the Kolmogorov Arnold Network and a few novel variations

PYCV module for PLUMED2. See the src/pycv directory.

CmuMD implementation for PLUMED2

NequIP is a code for building E(3)-equivariant interatomic potentials

Neural Network Force Field based on PyTorch

Neural Networks: Zero to Hero

Solvation model for the plane wave DFT code VASP.

Statistical Mechanics on Lattices

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

An open access book on scientific visualization using python and matplotlib

Awesome lists about Project Management interesting and useful topics.

Python programs, usually short, of considerable difficulty, to perfect particular skills.

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

DScribe is a python package for creating machine learning descriptors for atomistic systems.

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

Spectral Gap Optimization of Parameters

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)