2019-fall

https://SUSTech-Application.github.io/2019-Fall

aenet

Atomic interaction potentials based on artificial neural networks

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

cp2k

Quantum chemistry and solid state physics software package

criticanalyzer

python scripts for extracting key data from critic2 output

cu_100_row_shifting

Data repo

echo

Electro-Chemical Optimizer

gocia

Global Optimizer for Clusters, Interfaces, and Adsorbates

honko-damagecalc

Pokemon games damage calculator

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

jdftx

JDFTx: software for joint density functional theory

molga-mpc

Molecular Genetic Algorithm for Metal Phthalocyanine

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

pgopt

Parallel global optimization of gas phase and surface systems

programmingprojects

C++ Programming Tutorial in Chemistry

pymatgen

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.

pyscf

Python module for quantum chemistry

scripts

subnano_cluster_orr_ensemble

optimized structure of M4 (M=Pt,Pd,Au,Ag) supported on graphite

tccl-code

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_raman_surf

A set of scripts for flexible Raman off-resonant activity calculation for surface slabs, using VASP as a DFT back-end.

zishengz

zishengz.github.io

http://zishengz.github.io

zishengz.github.io_old

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