DFT-collections

Table of contents

1. General purpose DFT and beyond Codes
2. Lattice Dynamics Code
3. Scripts
4. Visualization code or software
5. Structure database
6. English writting
7. Coding tools and libraries
8. Experimental related database
9. Emperical potential database
10. Science
11. Github
12. Blog
13. Online tools
14. Writting DFT code
15. Phonon
16. conda
17. math tools
18. Potential and Basis sets

General purpose DFT and beyond Codes

• VASP www.vasp.at
• Quantum-espresso https://www.quantum-espresso.org
• GPAW https://wiki.fysik.dtu.dk/gpaw/
• QuantumATK https://docs.quantumatk.com/index.html
• Wannier90 http://www.wannier.org
• Atomic Simulation Environment https://wiki.fysik.dtu.dk/ase/
• NEB https://theory.cm.utexas.edu/vtsttools/neb.html
• DFTB+ https://www.dftbplus.org
• xtb https://xtb-docs.readthedocs.io/en/latest/contents.html
• pybinding https://docs.pybinding.site
• TB2J https://tb2j.readthedocs.io
• Kwant https://kwant-project.org/
• Lammps https://lammps.sandia.gov

Lattice Dynamics Code

• Phonopy https://atztogo.github.io/phonopy/
• Phono3py http://atztogo.github.io/phono3py/
• Phonopy-Spectroscopy https://github.com/JMSkelton/Phonopy-Spectroscopy
• Raman-sc https://github.com/raman-sc/VASP
• galore https://galore.readthedocs.io/en/latest/readme.html
• shengBTE https://www.shengbte.org
• extracting high-order force constants and converting between formats. https://hiphive.materialsmodeling.org/index.html

Scripts

• potfit https://www.potfit.net/wiki/doku.php
• vaspkit http://vaspkit.sourceforge.net
• cif2cell https://sourceforge.net/projects/cif2cell/

Visualization code or software

• Vesta http://jp-minerals.org/vesta/en/
• Ovito https://www.ovito.org
• POV-Ray http://www.povray.org
• matplotlib https://matplotlib.org
• Gnuplot http://www.gnuplot.info
• ImageJ https://imagej.net/Welcome
• sumo (Band and DOS plot) https://sumo.readthedocs.io/en/latest/

Structure database

• Materials project https://materialsproject.org
• American Mineralogist Crystal Structure Database http://rruff.geo.arizona.edu/AMS/amcsd.php
• 2D structures and layered materials https://www.materialscloud.org/discover/2dstructures/dashboard/ptable
• Computational 2D materials database https://cmrdb.fysik.dtu.dk/c2db/
• COMPUTATIONAL MATERIALS REPOSITORY(CMR) https://cmr.fysik.dtu.dk
• PubChem https://pubchem.ncbi.nlm.nih.gov
• An Exploration of the Grain Boundaries, Surfaces, and Wulff shapes of the Elements. http://crystalium.materialsvirtuallab.org

English writting

• merriam-webster https://www.merriam-webster.com
• Thesaurus https://www.thesaurus.com
• linggle https://linggle.com
• Latex https://www.tug.org/texlive/

Coding tools and libraries

Build related software

• Cmake https://cmake.org
• GNU make https://www.gnu.org/software/make/manual/make.html
• Visual studo code https://code.visualstudio.com
• git https://git-scm.com
• lldb http://lldb.llvm.org, GDB https://www.gnu.org/software/gdb/
• Valgrind https://valgrind.org

Compiler

• Intel parallel studio XE https://software.intel.com/en-us/parallel-studio-xe
• MPICH http://www.mpich.org
• Open MPI https://www.open-mpi.org

C/C++ libratires

• Eigen https://eigen.tuxfamily.org/dox/
• Qt https://www.qt.io
• Boost C++ library https://www.boost.org
• GNU Scientific Library https://www.gnu.org/software/gsl/doc/html/
• FFTW http://www.fftw.org
• Voro++ http://math.lbl.gov/voro++/
• Spglib https://atztogo.github.io/spglib/

Useful tools

• WebPlotDigitizer https://automeris.io/WebPlotDigitizer/
• JSON viewer http://jsonviewer.stack.hu
• Jupyter Notebook https://jupyter.org
• Anaconda https://www.anaconda.com
• Intel Math Kernel Library Link Line Advisor https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
• sphinx http://www.sphinx-doc.org/en/master/
• rst https://docutils.sourceforge.io/docs/user/rst/quickref.html

Experimental related database

• RRUFF Project website containing an integrated database of Raman spectra, X-ray diffraction and chemistry data for minerals. http://rruff.info
• NIST Chemistry WebBook https://webbook.nist.gov/chemistry/form-ser/

Emperical potential database

• Nist potentials https://www.ctcms.nist.gov/potentials/

Science

• The determination of point groups https://www.slideshare.net/ZuhriyatusSholichah/the-determination-of-point-groups

Github

• Google's software suite for combinatorial optimization. https://github.com/google/or-tools
• molecular point group symmetry lib. https://github.com/mcodev31/libmsym
• Semiempirical Extended Tight-Binding Program Package (from H~Rn). https://github.com/grimme-lab/xtb
• stk: A Python Toolkit for Supramolecular Assembly https://github.com/lukasturcani/stk
• Awesome Materials Informatics https://github.com/tilde-lab/awesome-materials-informatics

Blog

• https://dannyvanpoucke.be
• wxWidgets http://www-h.eng.cam.ac.uk/help/tpl/graphics/wxWidgets.html
• Toplogial insulator https://topocondmat.org

Online tools

• Regula Expression 101 https://regex101.com
• Online JSON Viewer http://jsonviewer.stack.hu
• Online XML Viewer https://jsonformatter.org/xml-parser
• Energy Units Converter https://www.colby.edu/chemistry/PChem/Hartree.html
• Eyring equation calculator calculates rate constant k http://www.metadynamics.cz/eyring/eyring.html

Write a DFT code

• libxc https://www.tddft.org/programs/libxc/
• libvdwxc https://libvdwxc.org/index.html

Phonon

• PTRANS http://www.phonon.t.u-tokyo.ac.jp/p-trans/index.html

Conda

• Tsinghua Conda mirror https://mirrors.tuna.tsinghua.edu.cn/help/anaconda/

Math tools

• Online Integral Calculator https://www.integral-calculator.com
• Online Derivative Calculator https://www.derivative-calculator.net

Potentials and Basis sets

• Basis Set Exchange https://www.basissetexchange.org