Statistics for topic computational-chemistry
RepositoryStats tracks 638,241 Github repositories, of these 110 are tagged with the computational-chemistry topic. The most common primary language for repositories using this topic is Python (68).
Stargazers over time for topic computational-chemistry
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[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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...
Python API for the extended tight binding program package
🏆 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.
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular 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...
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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 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
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.
