Alternatives and similar repositories for ai4materials

Users that are interested in ai4materials are comparing it to the libraries listed below

• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆63Updated last year
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated 2 months ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 4 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated last week
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• materialyzeai / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• YueyuZhang / IM2ODE
  Inverse Design of Materials by Multi-objective Differential Evolution
  ☆50Updated 6 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆26Updated 9 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• qzhu2017 / RDF
  A code to compute the radial distribution function
  ☆21Updated 6 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 9 months ago
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆30Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated this week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆29Updated 2 years ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• libAtoms / GAP
  ☆44Updated 2 months ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆62Updated 6 months ago
• MDIL-SNU / AMP2
  ☆22Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆60Updated 3 years ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆30Updated last week
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• USCCACS / ThermalTools
  LAMMPS plugins for thermal conductivity and density of states calculation
  ☆50Updated 6 years ago