opencdft / cdftpyLinks
☆13Updated 3 years ago
Alternatives and similar repositories for cdftpy
Users that are interested in cdftpy are comparing it to the libraries listed below
Sorting:
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆27Updated 3 years ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated 9 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated 2 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated last month
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆44Updated 4 years ago
- ☆61Updated 4 months ago
- ☆45Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆69Updated this week
- Implementation of a machine learned density functional☆35Updated last year
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years 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…☆15Updated 8 years ago
- ASE density-functional tight-binding calculator☆66Updated 10 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆44Updated this week
- Tools to interface ChIMES with various external codes.☆22Updated 2 months ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆23Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Automated reaction pathway search for gas-phase molecules☆59Updated 2 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago