wqtangecust Goto Github PK

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cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

dft

dmftwdft

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory

jrb_fdft

MATLAB code for fluids density functional theory

lammps

Public development project of the LAMMPS MD software package

lammps-input-files

LAMMPS inputs and data files

learngit

mepplot

A GUI program for plotting Minimal energy path on potential energy surface.

msmrd2

psi4numpy

Combining Psi4 and Numpy for education and development.

pymatgen_examples

Some examples of using pymatgen code

pymdmix

python-100-days

Python - 100天从新手到大师

quantum_scf

sgtpy

softx_2019_387

M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019303966

structure_factor_fft

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

tramonto

Primary source code repository for Tramonto - software that can be used to model nanostructured fluids using Density Functional Theories and Trilinos solvers

tramonto.github.io

Website for Tramonto: Software for Nanostructured Fluids based on Density Functional Theory methods using Trilinos solvers:

vasp-script

vasp_script

Useful scripts for VASP

vaspcz

一个提高效率的Vasp计算辅助程序

vssimex_pnp

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"