Trending repositories for topic computational-chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
A deep learning package for many-body potential energy representation and molecular dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
A deep learning package for many-body potential energy representation and molecular dynamics
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An interoperable Python framework for biomolecular simulation.
CREST - A program for the automated exploration of low-energy molecular chemical space.
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
An interoperable Python framework for biomolecular simulation.
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
CREST - A program for the automated exploration of low-energy molecular chemical space.
NequIP is a code for building E(3)-equivariant interatomic potentials
A deep learning package for many-body potential energy representation and molecular dynamics
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
NequIP is a code for building E(3)-equivariant interatomic potentials
A curated list of Python packages related to chemistry
MDAnalysis is a Python library to analyze molecular dynamics simulations.
CREST - A program for the automated exploration of low-energy molecular chemical space.
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Mixed continous/categorical flow-matching model for de novo molecule generation.
An interoperable Python framework for biomolecular simulation.
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Mixed continous/categorical flow-matching model for de novo molecule generation.
CREST - A program for the automated exploration of low-energy molecular chemical space.
An interoperable Python framework for biomolecular simulation.
NequIP is a code for building E(3)-equivariant interatomic potentials
A collection of Nerual Network Models for chemistry
Python package to interact with high-dimensional representations of the chemical elements
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
A deep learning package for many-body potential energy representation and molecular dynamics
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A curated list of Python packages related to chemistry
MDAnalysis is a Python library to analyze molecular dynamics simulations.
NequIP is a code for building E(3)-equivariant interatomic potentials
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
A collection of Nerual Network Models for 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...
Mixed continous/categorical flow-matching model for de novo molecule generation.
CREST - A program for the automated exploration of low-energy molecular chemical space.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Mixed continous/categorical flow-matching model for de novo molecule generation.
A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
A collection of Nerual Network Models for chemistry
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
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...
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
An interoperable Python framework for biomolecular simulation.
A Python software package for saddle point optimization and minimization of atomic systems.
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Python package to interact with high-dimensional representations of the chemical elements
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach