wqtangecust's Stars
jkitchin/dft-book
A book on modeling materials using VASP, ase and vasp
shirtsgroup/InterMol
Conversion tool for molecular simulations
markovmodel/deeptime
Deep learning meets molecular dynamics.
tamaswells/VASP_script
Useful scripts for VASP
Angel-Jia/VASP-script
zlxy9892/ml_code
A repository for recording the machine learning code
hernanchavezthielemann/GRO2LAM
Gromacs to Lammps simulation converter
materialsproject/mpmorph
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
tamaswells/XDATCAR_toolkit
XDATCAR_toolkit- A tool for convert XDATCAR to PDB
zhenxingwang/lammps-conp
Constant potential method in LAMMPS
CNS-OIST/STEPS
Public release repository for STochastic Engine of Pathway Simulation (STEPS)
PytLab/catplot
A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting
luzihen/pymatgen_examples
Some examples of using pymatgen code
nbwilding/DFT
A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e. near an infinite hard or soft wall.
jaimergp/easymecp
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
xiangyunbin/quantum_scf
luzihen/AIMD_Toolkit
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
pdelab/PyPNP
PNP+NS Solver in Python
CitrineInformatics/crystal-refinement
Automated refinement of single crystal diffraction data using SHELXTL
bazilevs31/MD_gel_simulation
Molecular Dynamics simulation of Polyelectrolyte hels
eepperly/KineticTheory
A hard-sphere model of an ideal gas
pdelab/modular-pnp
This repository contains a modularized implementation of the PNP solver in which functionalities are organized into Newton solver techniques, conversion methods between FEniCS and FASP, as well as geometric and parameter functionalities. An additional library specific to strictly PNP functionalities is also within.
ruanyangry/gromacs-ion-water-simulation
This repository contained python code used to do ion water system simulation.
lgwangh/Computational_Materials_Science_Notes
计算材料学学习笔记
Feteya/Gaudftb
Interface between Gaussian and DFTB+
MDSLab/KAOS
A kinetic theory of active particles modeling and analysis tool
tamaswells/vasp-inputs
VASP input models
wqtangecust/pymatgen_examples
Some examples of using pymatgen code
wqtangecust/VASP-script