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x-hydrogen's Projects

basset

Convolutional neural network analysis for predicting DNA sequence activity.

binding-site-analysis

Codes to analyze VASP CONTCAR files to identify and classify adsorption binding sites

catmap

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

cp2k-output-tools

Python tools to handle CP2K output files

cp2k_helper

A package to help accelerate working with cp2k.

gradient-free-optimizers

Simple and reliable optimization with local, global, population-based and sequential techniques in numerical discrete search spaces.

nevergrad

A Python toolbox for performing gradient-free optimization

Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These scripts read the out put of ADF, CP2K, Dmol3, Gaussian, NWChem, Molpro program.

vasp_tools

Some Python 3 scripts for VASP

xyz_to_poscar

Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.

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