Master Equation system solver for determining (P,T)-dependent phenomenological rate constants

中科院科研工作专用ChatGPT，特别优化学术Paper润色体验，支持自定义快捷按钮，支持markdown表格显示，Tex公式双显示，代码显示功能完善，新增本地Python工程剖析功能/自我剖析功能

An Autonomous LLM Agent for Complex Task Solving

Deep neural networks for density functional theory Hamiltonian.

🧑‍🏫 59 Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, ...), gans(cycleg…

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force f…

Multiscale simulation of radiolytic polymer

🧑‍🏫 60 Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), gan…

Python module for quantum chemistry

A thermal rate constant calculator and kinetics Monte Carlo Simulator

Small toolbox for simulating reaction diffusion equations in MATLAB using finite differences.

This repository contained Fortran and python code used to analysis lammps output file.

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Post-process LAMMPS output files for diffusion coefficients

Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

generate lammps data file of graphene oxide

Distributed as part of the publication "A ReaxFF Molecular Dynamics/Monte Carlo Method for Investigating Lithiation in Si/Polymer Anodes"

copy of the work done here: https://gitlab.msu.edu/SParTA/PuReMD.git

An efficient and scalable implement for ReaxFF in LAMMPS

Atomify - a realtime LAMMPS visualizer

Neural Network and ReaxFF comparison for Au properties http:https://dx.doi.org/10.1002/qua.25115

I-ReaxFF: stand for Intelligent-Reactive Force Field