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 …
☆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
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 3 months ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆60Updated last month
- ☆34Updated 3 weeks ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- LAMMPS input from lammpstutorials.github.io☆42Updated 3 weeks ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- ☆43Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- ☆37Updated 2 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- ☆67Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- ☆29Updated 3 months ago
- A Python/Fortran order parameter analysis library☆12Updated 4 years ago
- A... M... L...☆47Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- Tight Binding Machine Learning Toolkit☆38Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 7 months ago