Stars
Coarse-grained molecular dynamics for protein physics
Efficient And Fully Differentiable Extended Tight-Binding
A lightweight, high-performance C++ benchmarking and tracking library for effortless function profiling in both development and production environments. Features single-header integration, minimal …
This repository contains functions to be used with CRYSTAL.
A Python module for common interactive command line user interfaces
Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
A massively parallel, high-level programming language
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
A clean customizable documentation theme for Sphinx
The original sources of MS-DOS 1.25, 2.0, and 4.0 for reference purposes
Parsers and algorithms for computational chemistry logfiles
Unbearably fast near-real-time hybrid runtime-static type-checking in pure Python.
The interactive graphing library for Python ✨ This project now includes Plotly Express!
You like pytorch? You like micrograd? You love tinygrad! ❤️
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
This repository contains everything you need to become proficient in ML/AI Research and Research Papers
GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
A collection of Nerual Network Models for chemistry
WIP implementation of a discriminator-guided diffusion model for molecule generation.