density-functional-theory

There are 250 repositories under density-functional-theory topic.

  • DFTtoolbox

    A toolbox for quickly build inputs and analyze results of DFT codes

    Language:Python39

  • pylada-light

    A physics computational framework for python and ipython

    Language:Python38

  • LightAIMD

    A lightweight ab initio molecular dynamics simulation program

    Language:C36
  • pumml

    pumml

    Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

    Language:Python35

  • xDeepH

    Extended DeepH (xDeepH) method for magnetic materials.

    Language:Python33

  • qe-gipaw

    QE-GIPAW for Quantum-Espresso (official repository)

    Language:Fortran32

  • IntroQM

    Introduction to Quantum Mechanics for Chemists

    Language:HTML30

  • mispr

    A software for automating materials science computations

    Language:Python30

  • mrchem

    MultiResolution Chemistry

    Language:C++30

  • Perovskite-Electronic-Structure-Feature-Python

    Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".

    Language:Python27
  • pytopomat

    pytopomat

    Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

    Language:Python27

  • DFTAtom

    Density Functional Theory in real space, for atoms, LDA and LSDA

    Language:C++27

  • AutoForce

    Sparse Gaussian Process Potentials

    Language:Python27

  • hfsolver

    Hartree Fock solver

    Language:Jupyter Notebook26

  • skprogs

    Basic programs for generating Slater-Koster files for the DFTB-method

    Language:Fortran25

  • EzReson

    An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

    Language:Python25

  • QuAcK

    QuAcK: a software for emerging quantum electronic structure methods

    Language:Fortran24

  • conformer-benchmark

    Data and scripts for comprehensive benchmark of conformer relative energies

    Language:HTML23

  • DFTQuantumDot

    Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

    Language:C++23

  • wiki

    《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

    Language:JavaScript22
  • SEQCROW

    SEQCROW

    Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

    Language:Python22

  • Libxc.jl

    Julia bindings to the libxc library for exchange-correlation functionals

    Language:Julia22

  • DFTfun_A_density_functional_theory_solver

    A matlab implementation of density functional theory, for demonstrative purpose

    Language:MATLAB21

  • NTPoly

    A massively parallel library for computing the functions of sparse matrices.

    Language:Fortran21

  • mess

    MESS: Modern Electronic Structure Simulations

    Language:Python20

  • Multires-Graph-Transformer

    Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures

    Language:Python20

  • atomistic-software

    Tracking citations of atomistic simulation engines

    Language:JavaScript19

  • PStudio

    Pseudopotential Studio

    Language:Jupyter Notebook19

  • Crystals.jl

    Atomic crystal structures for Julia

    Language:Julia19

  • MGVAE

    Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

    Language:Python18

  • Quantum-ESPRESSO-scripts

    Python scripts to postprocess Quantum Espresso calclations.

    Language:Python18

  • OpenRDM

    An open-source library for reduced-density matrix-based analysis and computation

    Language:C++18

  • mess

    MESS: Modern Electronic Structure Simulations

    Language:Python17

  • atoMEC

    Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

    Language:Python17

  • PublicRelease_2020

    FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

    Language:Fortran17

  • masci-tools

    Post-processing toolkit for electronic structure calculations

    Language:Python17