sfalmo / NeuralDFT-Tutorial
Neural functional theory for inhomogeneous fluids - Tutorial
☆13Updated 3 months ago
Alternatives and similar repositories for NeuralDFT-Tutorial:
Users that are interested in NeuralDFT-Tutorial are comparing it to the libraries listed below
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆15Updated 4 months ago
- A many-body extension of the FLARE code.☆36Updated 2 years ago
- Simulation Package for Ab-initio Real-space Calculations☆75Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆60Updated 2 months ago
- How-to perform LAMMPS simulations☆14Updated last year
- ☆11Updated 2 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆11Updated last year
- Density Functional Theory in real space, for atoms, LDA and LSDA☆28Updated 11 months ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 2 weeks ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Updated 3 months ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated last year
- Many-body dispersion library☆54Updated 4 months ago
- A collection of scripts for pairing OVITO with freud and other Glotzer lab packages☆13Updated 3 weeks ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆25Updated 3 years ago
- Implementation of a machine learned density functional☆36Updated 8 months ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆43Updated this week
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆27Updated last year
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆86Updated this week
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆25Updated 3 years ago
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆46Updated 7 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆69Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 2 months ago
- Developer repository for the LATTE code☆40Updated last month
- Full public release of large scale and linear scaling DFT code CONQUEST☆106Updated this week
- FLAME: a library for atomistic modeling environments☆26Updated last year
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆38Updated 3 years ago