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.
☆17Feb 6, 2025Updated last year
Alternatives and similar repositories for DFT
Users that are interested in DFT are comparing it to the libraries listed below
Sorting:
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆28Jan 5, 2022Updated 4 years ago
- classical density-functional theory☆32Jul 26, 2022Updated 3 years ago
- ☆10Oct 14, 2025Updated 5 months ago
- ☆13Feb 8, 2022Updated 4 years ago
- ☆44Dec 10, 2025Updated 3 months ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆25Oct 4, 2024Updated last year
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆58Dec 29, 2023Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- Python tools for mean-field Hubbard models☆26Mar 7, 2026Updated last week
- Gromacs to Lammps simulation converter☆92Dec 9, 2023Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- ☆11Feb 18, 2023Updated 3 years ago
- GPU Accelerated 3D Cell Simulator☆12Feb 14, 2026Updated last month
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated 5 months ago
- A universal file format for gas adsorption experiments☆22Updated this week
- ☆31May 27, 2020Updated 5 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- Gromacs topology template generator☆15Jul 15, 2021Updated 4 years ago
- Jupyter Notebooks of Leonard Susskind's Statistical Mechanics lectures☆17Oct 31, 2018Updated 7 years ago
- python functions to calculate l-curve parameter☆11Feb 10, 2020Updated 6 years ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆24Jan 27, 2020Updated 6 years ago
- ☆14Jul 7, 2025Updated 8 months ago
- A Python module intended to make cell segmentation, tracking and subsequent (mostly biophysical) statisticial analysis easy☆17Apr 23, 2025Updated 10 months ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.☆13Feb 28, 2018Updated 8 years ago
- python binding of pfft☆17Jun 24, 2025Updated 8 months ago
- Dump a quantum circuit in Yao to a tensor network graphical model