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Name: Jinxing Gu
Type: User
Name: Jinxing Gu
Type: User
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Perform baseline removal, baseline correction and baseline substraction for raman spectra using Modpoly, ImodPoly and Zhang fit. Returns baseline-subtracted spectrum. Please give proper citation as specified in the documentation if it has helped you.
Draws chemicals in Blender using common input formats (smiles, molfiles, cif files, etc.)
A script for importing molecular geometries into Blender
《深度学习应用实战之PaddlePaddle》的源码
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
DEPRECATED: Monte Carlo package targeted at systems studied with the Cluster Expansion.
CuPd cluster expansion calculations
CrySPY is a crystal structure prediction tool written in Python.
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
A deep learning package for many-body potential energy representation and molecular dynamics
collection of scripts for density functional theory simulations
Interatomic potential creating using DFT training data.
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
Generating Deep Potential with Python
Grid studio is a web-based application for data science with full integration of open source data science frameworks and languages.
I-ReaxFF: stand for Intelligent-Reactive Force Field
IRVSP: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.
Monte Carlo simulations of Ising Model in Canonical Ensemble
Extracts atomic the magnetic moment vectors from the OUTCAR from a noncollinear VASP calculation and inserts them into a VESTA file for visualisation. Need to provide the OUTCAR and a vesta file containing the corresponding structure. New VESTA file with magnetic moments inserted will be produced.
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
data mining for Materials Science
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Parameter estimation for PDEs
Python PDF Parser -- fork with Python 2+3 support using six
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
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.