Alternatives and similar repositories for NeuralDFT-Tutorial

Users that are interested in NeuralDFT-Tutorial are comparing it to the libraries listed below

• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆23Updated last year
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆54Updated this week
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆38Updated 2 months ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆55Updated 2 weeks ago
• shahramyalameha / ElATools
  ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
  ☆51Updated 2 months ago
• SPARC-X / M-SPARC
  Matlab Simulation Package for Ab-initio Real-space Calculations
  ☆28Updated last week
• SPARC-X / SPARC
  Simulation Package for Ab-initio Real-space Calculations
  ☆94Updated this week
• edwardsmith999 / TTCF4LAMMPS
  ☆12Updated 3 weeks ago
• f-fathurrahman / ffr-PWDFT
  A poor man's density functional theory program
  ☆14Updated this week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• times-software / feff10
  ☆29Updated last month
• evenmn / lammps-bulk-benchmark
  Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS
  ☆15Updated 3 years ago
• MathWorks-Teaching-Resources / Density-Functional-Theory
  Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes
  ☆16Updated 7 months ago
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆42Updated 4 years ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 8 months ago
• mushroomfire / mdapy
  A simple and fast python library to handle the data generated from molecular dynamics simulations
  ☆85Updated 2 weeks ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆97Updated 2 months ago
• lammps / pizza
  Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…
  ☆69Updated 4 years ago
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆30Updated last year
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆46Updated 5 years ago
• JeroenMulkers / lammps_graphene
  Lammps tutorial: graphene simulations
  ☆33Updated 5 years ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆45Updated 2 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 2 months ago
• kayahans / qmc-dft-python
  Educational code for Density Functional Theory and Quantum Monte Carlo with Python
  ☆20Updated 6 years ago
• atzberg / mango-selm
  Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…
  ☆14Updated last week
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆38Updated 3 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆24Updated 11 months ago
• khavernathy / mcmd
  Monte Carlo and Molecular Dynamics Simulation Package
  ☆92Updated last year
• pyiron / pyiron_meltingpoint
  A fully automated approach to determine the melting temperature of crystalline materials
  ☆20Updated last year
• slitvinov / lammps-configs
  LAMMPS configuration files
  ☆13Updated 8 years ago