Alternatives and similar repositories for HEA-ML

Users that are interested in HEA-ML are comparing it to the libraries listed below

• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆64Updated last year
• diegonti / VASP-MXenes
  Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.
  ☆13Updated 2 years ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆36Updated 3 months ago
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆47Updated last week
• dgehringer / sqsgenerator
  A tool for finding optimized SQS structures tool written in C++
  ☆60Updated last month
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆69Updated last year
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆29Updated 3 years ago
• deepmodeling / APEX
  APEX: Alloy Properties EXplorer using simulations
  ☆42Updated 8 months ago
• USCCACS / ThermalTools
  LAMMPS plugins for thermal conductivity and density of states calculation
  ☆50Updated 6 years ago
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆32Updated 6 years ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 4 months ago
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆59Updated 5 months ago
• materialyzeai / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• znotft / ase_tools
  Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
  ☆13Updated 13 years ago
• oekosheri / GB_code
  A grain boundary generation code
  ☆79Updated 2 years ago
• keeeto / VASP-Elastic
  Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities
  ☆26Updated 10 years ago
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆43Updated 4 years ago
• potfit / potfit
  potfit force-matching code
  ☆42Updated last year
• wojdyr / gosam
  generator of simple atomistic models
  ☆28Updated 7 years ago
• caneparesearch / kMCpy
  ☆28Updated 2 months ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated 2 years ago
• aoterodelaroza / gibbs2
  Thermodynamics of solids in the quasiharmonic approximation.
  ☆38Updated 2 weeks ago
• symmy596 / SurfinPy
  Thermodynamic Phase Diagram Generator
  ☆57Updated 3 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 …
  ☆22Updated 8 months ago
• zhongliliu / elastool
  A toolkit for automatic calculation and analysis of elastic constants
  ☆54Updated last year
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆38Updated last year
• c-niu / sqs2poscar
  A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
  ☆38Updated 9 years ago
• Baijianlu / mDCThermalC
  A software to calculate thermal conductivity quickly and accurately
  ☆35Updated 5 years ago
• qzhu2017 / RDF
  A code to compute the radial distribution function
  ☆21Updated 6 years ago