Statistics for topic computational-chemistry
RepositoryStats tracks 631,873 Github repositories, of these 109 are tagged with the computational-chemistry topic. The most common primary language for repositories using this topic is Python (67).
Stargazers over time for topic computational-chemistry
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A deep learning package for many-body potential energy representation and molecular dynamics
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"
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...
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
A curated list of Python packages related to chemistry
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
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...
An interoperable Python framework for biomolecular simulation.
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.
A collection of Nerual Network Models for chemistry