elvissoares / PyDFTljLinks
An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
☆23Updated last year
Alternatives and similar repositories for PyDFTlj
Users that are interested in PyDFTlj are comparing it to the libraries listed below
Sorting:
- ☆44Updated 6 months ago
- ☆34Updated last year
- A framework for processing adsorption data and isotherm fitting☆78Updated 8 months ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆26Updated 3 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 3 years ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆20Updated last month
- ☆12Updated 2 weeks ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆75Updated 2 weeks ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated 9 months ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 3 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆36Updated last month
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated 2 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆38Updated this week
- ARC - Automatic Rate Calculator☆46Updated last week
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- A flexible and performant framework for training machine learning potentials.☆30Updated this week
- ☆10Updated last month
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆16Updated 2 months ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Updated last month
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 4 years ago
- Tools to interface ChIMES with various external codes.☆22Updated 2 months ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated 2 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Updated 3 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year