jiaozihao18 Goto Github PK

alloynet

catkit

General purpose tools for high-throughput catalysis

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

chenglabtoolkits

store my personal code for post processing

cluster-analysis-using-vmd-tcl

Kapakayala Anji Babu , IIT Kanpur, India.

coursera-ml-andrewng-notes

吴恩达老师的机器学习课程个人笔记

darmmi

A software for Data Analysis of Reaction Mechanisms and Molecular Information, to be used with ReaxFF simulation results

dipole_calculator

calculates the dipole moment of water in ReaxFF simulations

finetuna

Active Learning for Machine Learning Potentials

gromacs-scripts

A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.

in2o3_ov

INCAR and POSCAR files for in2o3_ov

lammpspostprocessing

Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data

lihang

Statistical learning methods, 统计学习方法(第2版)[李航] [笔记, 代码, notebook, 参考文献, Errata, lihang]

lihang-code

李航《统计学习方法》的课后题代码实现

md-analysis-tools

scripts for analyzing molecular dynamics trajectories using VMD

md_utils

A variety of scripts to aid MD simulations, especially with Lammps.

ml-notes

notes about machine learning

ml_ipynb

np_ml

只用numpy实现经典机器学习算法

pmf

VMD script to Calculate Potential Mean Force

tcl_vmd_scripts

Some of useful tcl scripts to analyse data from VMD

vmddipoleviewer

TCL/TK script analyses magnitude and vector of dipoles.