Ardalanhayatifar

Ardalan Hayatifar's starred repositories

ReactionEnergyDiagram

Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib

Language:PythonMIT300

Tutorials_Libra

Tutorials showcasing various capabilities of Libra

Language:Jupyter NotebookCC0-1.01800

quantum-mechanics

A collection of interactive notebooks to explain concepts of quantum mechanics and related topics

Language:Jupyter NotebookNOASSERTION8200

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

Language:PythonNOASSERTION6200

pyFDMNES

python wrapper for fdmnes data input/output

Language:Python1000

dft-book

A book on modeling materials using VASP, ase and vasp

Language:Python33600

diffpy.pdfmorph

An easy way to compare PDFs.

Language:PythonNOASSERTION300

DFT_summer_2022

Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop

Language:Vim ScriptMIT1300

Enhancing_ReaxFF

Jupyter notebooks used for retraining the ReaxFF force field for the inorganic compound LiF.

Language:Jupyter NotebookCC-BY-4.0300

HA_antibody_ease_of_escape

comparison of ease of escape of WSN influenza from various narrow and broad anti-HA antibodies

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latex-response-reviewers

Response to reviewers LaTeX template

Language:TeXCC-BY-SA-4.0400

isofrac

Equilibrium isotope fractionation with CASTEP

Language:Jupyter NotebookBSD-3-Clause200

velocity

a Python package for running kinetic simulations

Language:Jupyter NotebookApache-2.0300

achemso

LaTeX class for submissions to the American Chemical Society (ACS), and BibTeX styles for all ACS journals

Language:TeXNOASSERTION2100

lammps-logfile

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

Language:PythonGPL-3.04800

xrayAttenuation

A library to compute transmission / absorption of X-rays through matter

Language:Nim1000

research-diary-project

Use TeX/LaTeX to keep a research diary on your UNIX/Linux system, with useful tools and scripts to simplify the process.

Language:TeX3400

cp2kRTPtools

Tools to open and work with RTP outputs of chemical package CP2K

Language:Jupyter NotebookGPL-3.0200

aml

A... M... L...

Language:PythonGPL-3.04400

pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Language:PythonBSD-3-Clause6200

Ardalanhayatifar