marykcoe / cDFT_PackageLinks
A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-Jones fluid in contact with a smooth planar surface, smooth solute or confined within a slit with smooth walls. These surfaces and solutes can be hard …
☆26Updated 3 years ago
Alternatives and similar repositories for cDFT_Package
Users that are interested in cDFT_Package are comparing it to the libraries listed below
Sorting:
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated 5 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 2 weeks ago
- ☆42Updated 2 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆63Updated 4 months ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆39Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated 2 years ago
- LAMMPS input from lammpstutorials.github.io☆46Updated 3 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆79Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 10 months ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 3 weeks ago
- ☆44Updated 5 years ago
- ☆29Updated 6 months ago
- ☆67Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆71Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- Code to analyze molecular dynamics trajectory☆18Updated 8 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- Tight Binding Machine Learning Toolkit☆40Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- Tools to interface ChIMES with various external codes.☆22Updated 2 months ago