Alternatives and similar repositories for xca

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

• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 2 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆17Updated last month
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆36Updated 9 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆24Updated last year
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆59Updated 3 years ago
• usnistgov / atomvision
  Deep learning framework for atomistic image data
  ☆34Updated 4 months ago
• CederGroupHub / s4
  Solid-state synthesis science analyzer. Thermo, features, ML, and more.
  ☆26Updated 3 years ago
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆38Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆61Updated 2 years ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆12Updated 7 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆79Updated 5 months ago
• CJBartel / TestStabilityML
  ☆26Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated this week
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated 2 years ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆121Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆39Updated 2 weeks ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• FrederikLizakJohansen / DebyeCalculator
  A vectorised implementation of the Debye Scattering Equation on CPU and GPU
  ☆34Updated last year
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆89Updated last week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆83Updated last year
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆30Updated 7 months ago