pritampanda15 / wxDragonView external linksLinks
Automated DFT Input File Generator using wxDragon
☆15Sep 21, 2023Updated 2 years ago
Alternatives and similar repositories for wxDragon
Users that are interested in wxDragon are comparing it to the libraries listed below
Sorting:
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- An introduction to DFT.☆14May 17, 2024Updated last year
- A fortran package and library for continuum embedding calculations in materials and molecules☆20Jan 16, 2026Updated 3 weeks ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 6 years ago
- Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.☆28Aug 29, 2025Updated 5 months ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- Tools to help study and analyze the hot carrier generation and relaxation in plasmonic nanoparticles☆14Jan 19, 2025Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Python input file generators for Avogadro 2☆16Feb 6, 2026Updated last week
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- ☆17May 29, 2024Updated last year
- ☆36Oct 8, 2019Updated 6 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆114Feb 8, 2026Updated last week
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Jun 23, 2015Updated 10 years ago
- Official Repository of the Optados code☆24Nov 14, 2025Updated 3 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Dec 8, 2022Updated 3 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Occupation matrix control modification VASP☆53Sep 11, 2019Updated 6 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆51Jan 24, 2023Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- GUI4dft - first free SIESTA oriented GUI☆28Jan 25, 2026Updated 3 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- ☆24Jan 22, 2026Updated 3 weeks ago
- Using different methods to calculate Chern number for Haldane model with disorder☆22Aug 27, 2018Updated 7 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated 2 weeks ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆26Updated this week
- D3Q + thermal2☆26Nov 3, 2025Updated 3 months ago
- This is a small python library to generate the basis and many-body Hamiltonian for the Fermi-Hubbard model.☆27Nov 9, 2015Updated 10 years ago
- ☆30Dec 27, 2024Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Feb 6, 2025Updated last year
- Official mirror of Quantum ESPRESSO☆48Jan 27, 2018Updated 8 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago