Alternatives and similar repositories for ai4materials

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

• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated last month
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆61Updated 11 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
• YueyuZhang / IM2ODE
  Inverse Design of Materials by Multi-objective Differential Evolution
  ☆50Updated 6 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 last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated last week
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆25Updated 7 months ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated last week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• qzhu2017 / RDF
  A code to compute the radial distribution function
  ☆21Updated 6 years ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆97Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• libAtoms / GAP
  ☆44Updated 3 weeks ago
• vxfung / MatDeepLearn_DOS
  MatDeepLearn for DOS prediction
  ☆25Updated 3 years ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆61Updated 5 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆27Updated 5 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• nguyen-group / GNNOpt
  Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
  ☆31Updated 10 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆40Updated last week
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆23Updated 7 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆30Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• caneparesearch / kMCpy
  ☆27Updated 3 weeks ago