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Convert files from the ATB repository to LAMMPS format
Crystal graph convolutional neural networks for predicting material properties.
Polarisable force field for ionic liquids
A collection of frequency scale factors from various sources.
Fully validating pure-python CP2K input file tools including preprocessing capabilities
Deep Learning from Scratch book notes
Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.
Graphics Processing Units Molecular Dynamics
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
Gromacs to Lammps simulation converter
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Matbench: Benchmarks for materials science property prediction
Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of polymer brushes in equilibrium with solvent vapours.
notes about machine learning
Code-Collection for Machine-Learning applications
Machine learning, in numpy
Parameter/topology editor and molecular simulator
some academic posters as references. May we have in-person poster session soon!
C++ Programming Tutorial in Chemistry
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.
PyTorch deep learning projects made easy.
PyTorch Tutorial for Deep Learning Researchers
learn the pytorch
Parameterize chemical systems for Desmond and Anton.
XenonPy is a Python Software for Materials Informatics
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.