Trending repositories for topic computational-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...
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
A Python software package for saddle point optimization and minimization of atomic systems.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A Python software package for saddle point optimization and minimization of atomic 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...
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
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.
NequIP is a code for building E(3)-equivariant interatomic potentials
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.
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
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 ⚛️🧬💎.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
A Python software package for saddle point optimization and minimization of atomic systems.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
Python package to interact with high-dimensional representations of the chemical elements
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
A Python software package for saddle point optimization and minimization of atomic systems.
Python package to interact with high-dimensional representations of the chemical elements
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
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
NequIP is a code for building E(3)-equivariant interatomic potentials
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning 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
A deep learning package for many-body potential energy representation and molecular dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
A curated list of Python packages related to chemistry
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
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...
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
An interoperable Python framework for biomolecular simulation.
Python package to interact with high-dimensional representations of the chemical elements
Mixed continous/categorical flow-matching model for de novo molecule generation.
A Python software package for saddle point optimization and minimization of atomic systems.
A collection of Nerual Network Models for chemistry
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
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
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
🏆 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
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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
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 collection of Nerual Network Models for chemistry
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
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
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
[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...
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
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
