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An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Crystal Edge Graph Attention Neural Network
A GROMACS implementation of the ClayFF force field
A deep neural network approach to identify the phase of molecules
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
Powerful, efficient particle trajectory analysis in scientific Python.
graph convolutional network for classification of ice phases
List of Geometric GNNs for 3D atomic systems
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.
Wrapper for HOOMD-blue simulation data into DLPack data structures
In here I will share my codes regarding theoretical calculations of thermodynamical and dynamical properties of ionic liquids in the theoretical framework of the SCGLE
JeLLyFysh - a Python application for all-atom event-chain Monte Carlo. Version 1.0 (August 1st, 2019)
lich-test is an analysis tool for ice conformation classification.
studying notes about DeepLearning_NYU2020 course
A tool to analyze trajectory files
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Plugin for OpenMM providing simulation data wrappers as DLPack data structures
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Physical validation of molecular simulations
The full version of PLUMED2 with the function of ITS
Python implementation of the multistate Bennett acceptance ratio (MBAR)
Python Suite for Advanced General Ensemble Simulations
High-Performance Symbolic Regression in Python and Julia
A lightweight C++11 Monte Carlo molecular simulation engine
Public release of SSAGES
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.