plin1112 Goto Github PK
Type: User
Type: User
A Monte Carlo molecular simulation software especially suited for polarizable models
A Python package for multipole expansions of electrostatic or gravitational potentials
Machine learning algorithms for many-body quantum systems
Official NetworkX source code repository.
Scripts to interface TorchANI NNP with NAMD
RDF Dataset Normalization
Open Drug Discovery Toolkit
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
An open set of tools for automating tasks relating to small molecules
Optical simulation tool for thin-film layer stacks
Various scripts that I have collected from around the web for interacting with the ORCA electronic structure suit. Many of these scripts are from the Orca Input Library, but I intend to collect any script I find or write, license permitting, for working with this fantastic application for doing atomic orbital based DFT and other ab initio electronic structure
Open Source Protein REdesign for You v3
ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.
Parameter/topology editor and molecular simulator
Text mining of chemical reactions
Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
Monte Carlo simulations of coarse-grained polymers: Metropolis, Wang-Landau for Flexible and Semiflexible chains
Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.
C++ Programming Tutorial in Chemistry
R package for processing and sample selection for vis-NIR spectral data
NAMD's psfgen + Python improvements
A pure Python package for parsing, validating, compiling, and converting networks encoded in BEL
Fast and accurate cross-correlation over arbitrary time lags.
Python version of Grimme's D3-dispersion correction for Gaussian input/output
Ideal Adsorbed Solution Theory
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.