Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Repository Index
47,133 repositories indexed
25–48 of 58 · Most stars
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
V library to develop Artificial Intelligence and High-Performance Scientific Computations
- v
- hacktoberfest
- linear-algebra
- optimization
One open-source modeler for structures, heat and fluids, built from scratch in pure Rust: parametric part in, verified results out. Automatic all-hex and tet meshing, our own nonlinear implicit and explicit FEA, heat transfer and lattice Boltzmann CFD — every result checked against theory. For engineers and AI agents alike. Free, forever.
- cae
- cfd
- computational-mechanics
- explicit-dynamics
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
Descriptor computation(chemistry) and (optional) storage for machine learning
Simple and lightweight computational geometry library for .Net
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
Allocators, I/O streams, math, geometry, image and audio processing for D
- utility-library
- dlang
- linear-algebra
- computational-geometry
A general library for geometry operations of union, intersections, difference, and xor
- computational-geometry
- union
- intersection
- xor
Practical volume computation and sampling in high dimensions
- geometry
- statistics
- polyhedral-computations
- random-walk
A Geometry library for Elixir that calculates spatial relationships between two geometries
- spatial-analysis
- geospatial
- gis
- geometry
⚡ Open-source software for deep learning-based digital pathology
- deep-learning
- machine-learning
- digital-pathology
- computational-pathology
Inner ear models for Python
- python
- cochlea
- inner-ear
- model
A GDScript port of Delaunator: A fast library for Delaunay triangulation of 2D points.
- computational-geometry
- algorithm
- gdscript
- delaunay
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
C# math expression library with symbolic computation support
- csharp
- dotnet
- expression-parser
- math
Elixir library implementing a parallel matrix multiplication algorithm and other utilities for working with matrices. Used for benchmarking computationally intensive concurrent code.
An extensible .NET genetic algorithm library for optimization and artificial intelligence - Evolutionary computation and complex problem solving made simple
- artificial-intelligence
- csharp
- dotnet
- evolutionary-algorithm
Common Lisp package for simple two dimensional computational geometry.
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
2D triangulation library. Allows translating lines and polygons (both based on points) to the language of GPUs.
- triangulation
- computational-geometry
- golang
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery