opencdft / cdftpy
☆13Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for cdftpy
- 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
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆14Updated 7 years ago
- ☆57Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆25Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Tools to interface ChIMES with various external codes.☆20Updated 3 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated this week
- A Computational Chemistry DataBase☆35Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆14Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Interactive tutorials for the PIMD Massive Open Online Course☆19Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- ☆24Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- MLP training for molecular systems☆40Updated 3 weeks ago
- ☆31Updated 4 years ago
- MDAnalysis wrapper around Packmol☆28Updated last year
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago