sfalmo / NeuralDFT-TutorialLinks
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
Sorting:
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 10 months ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆29Updated last year
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated last week
- ☆44Updated 3 months ago
- A framework for processing adsorption data and isotherm fitting☆74Updated 5 months ago
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆49Updated last year
- QE-GIPAW for Quantum-Espresso (official repository)☆36Updated 3 months ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆16Updated 4 months ago
- How-to perform LAMMPS simulations☆14Updated last year
- Simulation Package for Ab-initio Real-space Calculations☆87Updated last month
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆36Updated this week
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Learning Molecular Dynamics with LAMMPS☆15Updated last year
- MultiResolution Chemistry☆34Updated 3 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆44Updated 2 years ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Developer repository for the LATTE code☆46Updated 4 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆94Updated last week
- ☆12Updated last month
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 6 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- A poor man's density functional theory program☆13Updated 9 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated last week