#Computational-chemistry
Showing 28 of 28 repositories tagged #computational-chemistry, ranked by stars
A deep learning package for many-body potential energy representation and molecular dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
Parsers and algorithms for computational chemistry logfiles
Powerful, efficient particle trajectory analysis in scientific Python.
Quantum chemistry program executor and IO standardizer (QCSchema).
Deep learning meets molecular dynamics.
AI-enhanced computational chemistry
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
🧬 An R package for visualizing molecular data in 3D
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
Molecular AutoEncoder in PyTorch
Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
Tools for the creation of reaction energy diagrams
Quantum Chemistry Web Platform
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
Dealing with slabs for first principles calculations of surfaces
Some python workbooks with various topics from Computational Physics
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
A Software to interactively edit data in a graphical manner
Research repository for diffusion based structure based drug design
Implementation of the Reference Interaction-Site Model (RISM) equation
Plots IR spectra from from ORCA output files
Plots absorption spectra from from ORCA output files