marykcoe / cDFT_Package
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 …
☆25Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for cDFT_Package
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 6 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆14Updated last month
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- ☆13Updated 2 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆13Updated 5 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆54Updated last year
- ☆39Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- ☆28Updated 5 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- LAMMPS plugin for AiiDA☆25Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆26Updated last week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆33Updated this week
- ☆62Updated last year
- New version of dft-book for Quantum Espresso☆42Updated 4 years ago
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 weeks ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆24Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆35Updated this week