Statistics for topic computational-chemistry
RepositoryStats tracks 584,796 Github repositories, of these 105 are tagged with the computational-chemistry topic. The most common primary language for repositories using this topic is Python (62).
Stargazers over time for topic computational-chemistry
Most starred repositories for topic computational-chemistry (view more)
Trending repositories for topic computational-chemistry (view more)
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
A Python software package for saddle point optimization and minimization of atomic systems.
[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.
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.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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 ⚛️🧬💎.
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.
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 ⚛️🧬💎.
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
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
Mixed continous/categorical flow-matching model for de novo molecule generation.
A collection of Nerual Network Models for chemistry
