Trending repositories for topic computational-chemistry
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
MDAnalysis is a Python library to analyze molecular dynamics simulations.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
A primer on software development best practices for computational chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
A primer on software development best practices for computational chemistry
A curated list of Python packages related to chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
NequIP is a code for building E(3)-equivariant interatomic potentials
MDAnalysis is a Python library to analyze molecular dynamics simulations.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A curated list of Python packages related to chemistry
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 collection of Nerual Network Models for chemistry
MDAnalysis is a Python library to analyze molecular dynamics simulations.
[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
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 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A collection of Nerual Network Models for chemistry
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
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...
NequIP is a code for building E(3)-equivariant interatomic potentials
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Defect structure-searching employing chemically-guided bond distortions
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Some python workbooks with various topics from Computational Physics
Mixed continous/categorical flow-matching model for de novo molecule generation.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
🏆 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.
A curated list of Python packages related to chemistry
NequIP is a code for building E(3)-equivariant interatomic potentials
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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
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).
CREST - A program for the automated exploration of low-energy molecular chemical space.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Mixed continous/categorical flow-matching model for de novo molecule generation.
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
A collection of Nerual Network Models for chemistry
🏆 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"
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
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...
An interoperable Python framework for biomolecular simulation.
A Python software package for saddle point optimization and minimization of atomic systems.
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
CREST - A program for the automated exploration of low-energy molecular chemical space.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Orbital transfer and automatic multi-reference calculation for quantum chemistry