Trending repositories for topic computational-chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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).
Mixed continous/categorical flow-matching model for de novo molecule generation.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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...
Quantum chemistry program executor and IO standardizer (QCSchema).
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Mixed continous/categorical flow-matching model for de novo molecule generation.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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...
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Quantum chemistry program executor and IO standardizer (QCSchema).
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A curated list of Python packages related to chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
NequIP is a code for building E(3)-equivariant interatomic potentials
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A deep learning package for many-body potential energy representation and molecular dynamics
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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.
Mixed continous/categorical flow-matching model for de novo molecule generation.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
An interoperable Python framework for biomolecular simulation.
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
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Periodic table, physical constants, and molecule parsing for quantum chemistry.
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Mixed continous/categorical flow-matching model for de novo molecule generation.
An interoperable Python framework for biomolecular simulation.
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
A collection of Nerual Network Models for chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
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 ⚛️🧬💎.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Orbital transfer and automatic multi-reference calculation for quantum chemistry
A Python software package for saddle point optimization and minimization of atomic systems.
NequIP is a code for building E(3)-equivariant interatomic potentials
Periodic table, physical constants, and molecule parsing for quantum chemistry.
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
A deep learning package for many-body potential energy representation and molecular dynamics
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
NequIP is a code for building E(3)-equivariant interatomic potentials
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
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
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.
A collection of Nerual Network Models for chemistry
Mixed continous/categorical flow-matching model for de novo molecule generation.
A collection of Nerual Network Models for chemistry
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
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
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
A Python software package for saddle point optimization and minimization of atomic systems.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
An interoperable Python framework for biomolecular simulation.
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
