Alternatives and similar repositories for mkin4py

Users that are interested in mkin4py are comparing it to the libraries listed below

• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆26Updated 6 years ago
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆46Updated 8 months ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆27Updated 2 years ago
• PEESEgroup / PSA
  PSA simulation code
  ☆17Updated 2 years ago
• pylada / pylada-defects
  A computational framework to automate point defect calculations
  ☆38Updated 7 years ago
• jkitchin / f19-06623
  Course repository for 06-623
  ☆13Updated 5 years ago
• Baijianlu / AICON2
  AICON2: A program for calculating transport properties quickly and accurately
  ☆15Updated 2 years ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated last month
• potfit / potfit
  potfit force-matching code
  ☆41Updated last year
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆47Updated 3 months ago
• joelager / Electrocatalysis-microkinetic-analysis
  Microkinetic models for electrochemical CO stripping and hydrogen oxidation
  ☆14Updated 5 years ago
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆21Updated 5 months ago
• ttadano / ALM
  ☆21Updated last year
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆27Updated 3 years ago
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated 2 years ago
• rubel75 / mstar
  Effective mass calculation with DFT
  ☆16Updated last year
• MDIL-SNU / AMP2
  ☆22Updated 2 years ago
• USCCACS / ThermalTools
  LAMMPS plugins for thermal conductivity and density of states calculation
  ☆48Updated 6 years ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆66Updated last year
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆47Updated last year
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆34Updated 2 years ago
• dgehringer / sqsgenerator
  A for finding optimized SQS structures tool written in C++
  ☆51Updated 2 weeks ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• EACcodes / VASPEmbedding
  Embedding module for VASP and tools for its use.
  ☆10Updated 7 months ago
• keeeto / Vasp-PV
  A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation
  ☆23Updated 9 years ago
• cpueschel / Lammps-Data-File-Generator
  Generate data file for lammps using force field and a POSCAR (VASP) like input file.
  ☆18Updated 9 years ago
• K4ys4r / BoltzTraP_Tools
  BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
  ☆19Updated 4 years ago
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆60Updated 10 months ago
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆26Updated last year