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deepchem/deepchem

An open-source Python library for democratizing deep learning in drug discovery, quantum chemistry, materials science, and biology.

6.6K
Active
Python
ML Ops
Databases
#drug-discovery#quantum-chemistry#materials-science

qosf/awesome-quantum-software

A curated list of open-source quantum software projects for developers working in quantum computing.

1.9K
Active
Quantum Machine Learning
CLI Tools
#quantum-computing#quantum-algorithms#quantum-simulation

quantumlib/OpenFermion

Open-source Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

1.7K
Active
Python
React
#quantum-algorithms#electronic-structure#python

lmmentel/awesome-python-chemistry

A curated list of Python packages for chemistry, including computational chemistry, molecular dynamics, and quantum chemistry.

1.4K
Stable
Databases
CLI Tools
#chemistry#computational-chemistry#molecular-dynamics

psi4/psi4

An open-source quantum chemistry library written in C++ and driven by Python, useful for computational chemistry research.

1.1K
Active
C++
API Frameworks
Databases
Python
#computational-chemistry#quantum-chemistry#physics

cp2k/cp2k

A quantum chemistry and solid state physics software package for high-performance computing.

1.1K
Active
Fortran
API Frameworks
Databases
#hpc#material-science#quantum-chemistry

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