Wei Li's repositories
allanlab
Allan Lab website
dfttools
A python library to parse, operate and present datasets generated by density functional theory codes
maptool
Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
NNsForMD
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
openmx-hks
A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
Project_Libra_CP2K
This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64
PyChemia
Python Materials Discovery Framework
pydefect
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
pyprocar
A Python library for electronic structure pre/post-processing
pyWannier90
A Wannier90 python interface for VASP and PySCF
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
research-group-web
a template for research group sites
Siesta
FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version
solcore5
A multi-scale, python-based library for the modelling of solar cells and semiconductor materials
Surface_Hopping
FSSH, IESH etc.
Tutorials_CP2K
Tutorials on CP2K calculations
Tutorials_Libra
Tutorials showcasing various capabilities of Libra
wanSOC
Add on-site SOC to Wannier Hamiltonian.
weili2.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes