Pinned Repositories
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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
pymatgen_examples
Some examples of using pymatgen code
VASP-script
wqtangecust's Repositories
wqtangecust/pymatgen_examples
Some examples of using pymatgen code
wqtangecust/VASP-script
wqtangecust/-
wqtangecust/CIGIN
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
wqtangecust/DFT
wqtangecust/DMFTwDFT
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
wqtangecust/feos
FeOs - A Framework for Equations of State and Classical Density Functional Theory
wqtangecust/JRB_fDFT
MATLAB code for fluids density functional theory
wqtangecust/lammps
Public development project of the LAMMPS MD software package
wqtangecust/lammps-input-files
LAMMPS inputs and data files
wqtangecust/learngit
wqtangecust/MEPplot
A GUI program for plotting Minimal energy path on potential energy surface.
wqtangecust/msmrd2
wqtangecust/psi4numpy
Combining Psi4 and Numpy for education and development.
wqtangecust/pyMDmix
wqtangecust/Python-100-Days
Python - 100天从新手到大师
wqtangecust/quantum_scf
wqtangecust/SGTPy
wqtangecust/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
wqtangecust/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
wqtangecust/Tramonto
Primary source code repository for Tramonto - software that can be used to model nanostructured fluids using Density Functional Theories and Trilinos solvers
wqtangecust/tramonto.github.io
Website for Tramonto: Software for Nanostructured Fluids based on Density Functional Theory methods using Trilinos solvers:
wqtangecust/VASP_script
Useful scripts for VASP
wqtangecust/VaspCZ
一个提高效率的Vasp计算辅助程序
wqtangecust/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"