Software Resources
Software tools to make your research life easier (with an emphasis on open-source packages)
Last updated
Software tools to make your research life easier (with an emphasis on open-source packages)
Last updated
Particularly useful resources are marked with a **.
: sometimes (old) textbooks are the way to go!
: the power of Google search but for journal articles, patents, and reviews
: get notified about the latest publications via email; most journals have an RSS feed as does Google Scholar
**Starting off with a review. Reviews are typically more pedagogical and can help you get the bigger picture understanding. Some common revew journals in our field:
Review of Modern Physics
Chemical Reviews
Accounts of Chemical Research
Seminal Papers in the field. See for a few.
Fun way of finding related papers:
: collect, organize, annotate, cite, and share research. Wennie recommends add-ons like for pdf managment and for better integration with LaTeX. Zotero also comes with a browser plug-in for directly importing a reference from the browser to your library!
(not open-source but free to use)
(commercial): licenses sold at discount price for
MATLAB (or its open source counterpart, Octave)
Python: matplotlib, seaborn, pandas
(licensed): plane-wave DFT based on PAW pseudopotentials
: integrated suite of open-source codes based on plane-wave DFT and pseudopotentials
: software suite for plane-wave DFT; usually has very user friendly documentation- useful for a highlight of the theory and how it is implemented in code
: quantum chemistry package implemented using Python/C combined
: many-body perturbation theory methods (GW and BSE) and TD-DFT; frequently interfaced with QuantumESPRESSO and Abinit
: generation and analysis of maximally-localized Wannier functions
: all-electron code based on numeric atom-centered orbitals
: all-electron code based on full-potential (linearized) augmented plane-wave + local orbitals [(L)APW] method
: quantum chemistry code that uses a Gaussian basis set
: DFT and semi-empirical SCF-MO package
: open-source Python library for materials analysis, most support for analysing VASP calculations
: creating computational workflows; particularly useful for use with VASP
: web-based access to materials database of crystalline systems
: Python library for materials analysis, including lots of support for QuantumESPRESSO calculations
: portable, command-line graphing utility; great for quick visualization
: also a command-line graphing utility
: visualize 3D rendered crystal structures
: visualize and analyze crystal structures (more diret compatbility with QuantumESPRESSO file format)
: visualize and analyze trajectories from MD simulations
: also a visualizer for MD trajectories
(Basic edition is free): general visualization for atomistic and other particle-based models
**, (emacs org), : terminal-based text editors
**: a document preparation system with high-quality typesetting.
Write (and the rest of the office suite): word processor
: WYSIWYG document processor for LaTeX documents; useful for digitized homeworks!
: near universal document format converter
: take multimedia notes with markdown (images, videos, audio, pdfs, links)
: Text editor with syntax highlighting; handles LaTeX and various coding languages
: IDE for python
: publish documentation; integration with Github
: make vector figures using LaTeX commands/scripts
: scriptable vector-graphics language; also compatible with TeX/LaTeX
: vector graphics editor
: image (bitmap) manipulation
make presentations in LaTeX
: make HTML presentations with pretty transitions
: version control system; : platform for building, scaling, and delivering software packages
: sync a file system between computers including Google Drive, OneDrive, and Dropbox
: tile windows automatically in Linux and BSD operating systems