wqtangecust Goto Github PK
Name: Weiqiang Tang
Type: User
Location: Shanghai
Name: Weiqiang Tang
Type: User
Location: Shanghai
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
FeOs - A Framework for Equations of State and Classical Density Functional Theory
MATLAB code for fluids density functional theory
Public development project of the LAMMPS MD software package
LAMMPS inputs and data files
A GUI program for plotting Minimal energy path on potential energy surface.
Combining Psi4 and Numpy for education and development.
Some examples of using pymatgen code
Python - 100天从新手到大师
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019303966
This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can be computed (uses input force field charges) to evaluate sum rules
Primary source code repository for Tramonto - software that can be used to model nanostructured fluids using Density Functional Theories and Trilinos solvers
Website for Tramonto: Software for Nanostructured Fluids based on Density Functional Theory methods using Trilinos solvers:
Useful scripts for VASP
一个提高效率的Vasp计算辅助程序
MATLAB code used in the papers "Adaptive Time-stepping Schemes for the Solution of the Poisson-Nernst-Planck Equations" and "A Study of the Numerical Stability of an ImEx Scheme with Application to the Poisson-Nernst-Planck Equations"
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.