Оформление командировок

1. Magnus cluster Wiki
2. Razor workstations
3. Jupyter Notebook server
4. Apache Web-server
5. Synology data storage
6. Windows 7 server
7. Our vpn server in Amsterdam

1. Arcuda
2. Pardus

1. Getting started with cluster
2. Getting started with VASP using terminal
3. Getting started with SIMAN
4. SIMAN Git guide
5. Getting started with GitHub
6. How to setup Jupyter Notebook on Ubuntu

• Matsolver (Wiki)
• SIMAN (Wiki) (a set of Python tools for high-througput DFT calculations and their analysis)
• GB (C++ tool for construction of grain boundaries in metals)
• Diffraction (C++ and Fortran tool for constructing theorectical electronogramms of crystal structures)
• BVlain. Python tool for making bond valence analysis in crystal structures and determine percolation barriers of ionic conduction
• Ions. Python library made for studying percolation in ionic crystals

• Atomsk - a set of tools for structure manipulation useful in DFT calculations
• UniMoVib A unified interface for molecular harmonic vibrational frequency calculations. (Vibrational analysis, partial hessian)
• Packmol allows to fill box by molecules

Materials Cloud tools

Predict PDOS with MLIP

Effective Mass calculation

• VASP
• LAMMPS
• NEMO5 - electronic transport
• Gaussian
• Orca
• quanty - learn QM

• Jmol
• VESTA
• OVITO
• Avogadro

• Density functional theory
• Hubbard correction
• Elastic constants
• Surface energies
• SOC
• Transition metal oxides: Hubbard model, Jahn Teller, Spin-orbit coupling
• Phonons
• Li-ion Descriptors

• Electronic conductivity
• Crystal-field theory
• Metastability of phases

Using top and htop

• Working with pdf
• Working with text
• Useful alias

• SLURM
• Torque

https://github.com/dstdev/awesome-hpc

https://docs.icer.msu.edu/Powertools/

• Matplotlib
• Mendeleev table python

Our github help

CEST LaTeX template

• How to calculate the volume of a void
• How to construct a phase diagram
• How to create a supercell with interface
• How to create a grain boundary
• How to perform a calculation with implicit solvent
• Introduction to LaTeX

• MaterialsProject See our Help on MP
• Structures ICSD, CSD
• Crystalium An Exploration of the Grain Boundaries, Surfaces, and Wulff shapes of the Elements by materialsvirtuallab
• Bandgap - Database on forbidden zones of solids
• Bandgap database Tools for extracting bandgap information from scientific documents and generating a database using ChemDataExtractor.
• Shannon radii
• Cohesive energy of elements
• Energetic properties of elements
• Bilbao Crystallographic Server
• Pauling file phase diagrams + crystal structures + physical properties together in the world largest database for inorganic compounds
• The Open Quantum Materials Database (OQMD) - The OQMD is a database of DFT calculated thermodynamic and structural properties of 1,022,603 materials, created in Chris Wolverton's group at Northwestern University.
• Electronic transport - An ab initio electronic transport database for inorganic materials developed in the BoltzTraP softwar - DRYAD

• PD collection, not all working
• Python library for Calphad
• https://ucsd.libguides.com/properties/phasediagrams
• ASM Materials Data
• https://phaseonline.ceramics.org/ped_figure_search/start_instructions
• https://cpddb.nims.go.jp/
• Thermodynamic DataBase DataBase

* https://matsci.org/

• Energy Units Converter
• Chemical potential calculator
• Crystallographic calculator

• Increase quality of image using Deep Convolutional Neural Networks waifu2x
• Get points from graphWebPlotDigitizer App Project Webpage
• Get wonderfull colors for your plotPallete generator
• Convert color formatRGBA2HEX

• Glossary of Common Terms and Abbreviations in Quantum Chemistry

• Sci Journal Club - Community in Telegram for sharing sci papers (write DOI - someone who has access send you a pdf)

Books

Articles

https://www.nature.com/scitable/ebooks/english-communication-for-scientists-14053993/contents/

Karsten Albe https://www.mawi.tu-darmstadt.de/mm/home_mm/index.en.jsp

Shyue Ping Ong https://materialsvirtuallab.org/

Ceder https://ceder.berkeley.edu/

Persson https://perssongroup.lbl.gov/

Oganov https://uspex-team.org/en

Anubhav Jain https://hackingmaterials.lbl.gov/

Evgenia Ilyna