Stars
DSL and compiler framework for automated finite-differences and stencil computation
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
A simple, lightweight PowerShell script that allows you to remove pre-installed apps, disable telemetry, as well as perform various other changes to declutter and customize your Windows experience.…
A computer algebra system written in pure Python
Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
Official code for "F5-TTS: A Fairytaler that Fakes Fluent and Faithful Speech with Flow Matching"
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
SciMLOperators.jl: Matrix-Free Operators for the SciML Scientific Machine Learning Common Interface in Julia
cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…
Methods for numerical differentiation of noisy data in python
A project (and object) for storing, manipulating, and converting molecular mechanics data.
FAIR Chemistry's library of machine learning methods for chemistry
DFTB+ general package for performing fast atomistic simulations
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A deep learning package for many-body potential energy representation and molecular dynamics
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Python version of the amazing Reaction Mechanism Generator (RMG).
A unified framework for machine learning collective variables for enhanced sampling simulations
Fast and flexible nonadiabatic molecular dynamics in Julia!
An acausal modeling framework for automatically parallelized scientific machine learning (SciML) in Julia. A computer algebra system for integrated symbolics for physics-informed machine learning a…
Python package for numerical derivatives and partial differential equations in any number of dimensions.
Torch-native, batchable, atomistic simulations.