Statistics for topic computational-chemistry
RepositoryStats tracks 518,325 Github repositories, of these 87 are tagged with the computational-chemistry topic. The most common primary language for repositories using this topic is Python (50).
Stargazers over time for topic computational-chemistry
Most starred repositories for topic computational-chemistry (view more)
Trending repositories for topic computational-chemistry (view more)
CREST - A program for the automated exploration of low-energy molecular chemical space.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A deep learning package for many-body potential energy representation and molecular dynamics
CREST - A program for the automated exploration of low-energy molecular chemical space.
A distributed compute and database platform for quantum chemistry.
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A distributed compute and database platform for quantum chemistry.
A distributed compute and database platform for quantum chemistry.
CREST - A program for the automated exploration of low-energy molecular chemical space.
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
A collection of Nerual Network Models for chemistry
A Python software package for saddle point optimization and minimization of atomic systems.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
A curated list of Python packages related to chemistry
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A collection of Nerual Network Models for chemistry
An interoperable Python framework for biomolecular simulation.
