Experimental and calculated small molecule hydration free energies

Molecular dynamics simulation using JAX library

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

Force-field-enhanced Neural Networks optimized library

Tinker: Software Tools for Molecular Design

Molecular Dynamic on water using Fortran

Master programming by recreating your favorite technologies from scratch.

Force-field-enhanced Neural Networks optimized library

Tinker: Software Tools for Molecular Design

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

📘 Automatic documentation from sources, for MkDocs.

Documentation that simply works

Project documentation with Markdown.

Format and convert Python docstrings and generates patches

Accurate Neural Network Potential on PyTorch

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

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

WebGL protein viewer

🚂 Python API for Emma's Markov Model Algorithms 🚂

The official gpt4free repository | various collection of powerful language models

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

Generate Cover Letters based on Job Description and your Resumé. Manage jobs and applications. Get Hired. Have fun. Be cool. Go to School.

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

Instruct-tune LLaMA on consumer hardware

LLM inference in C/C++

Jupyter widget to interactively view molecular structures and trajectories

MDAnalysis is a Python library to analyze molecular dynamics simulations.

😎 Awesome lists about all kinds of interesting topics

A LLM based research assistant that allows you to have a conversation with a research paper

Minimal web UI for ChatGPT.