Alternatives and similar repositories for Catalax

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

• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 4 months ago
• pdebuyl-lab / tidynamics
  A tiny package to compute the dynamics of stochastic and molecular simulations
  ☆27Updated last year
• felixmusil / torch_nl
  ☆18Updated 2 years ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆73Updated 2 months ago
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆27Updated 9 months ago
• PinwenGuan / JAX-TherMo
  A demo code for implementation of differentiable thermodynamic modeling in JAX.
  ☆10Updated 3 years ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated last week
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆77Updated last week
• by256 / rdfpy
  A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
  ☆30Updated last year
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆42Updated 2 weeks ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆35Updated last week
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆25Updated last year
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆42Updated this week
• BlauGroup / HiPRGen
  ☆25Updated 7 months ago
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆15Updated 2 weeks ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆88Updated 3 weeks ago
• balintmate / neural-thermodynamic-integration
  ☆11Updated 4 months ago
• zincware / IPSuite
  Machine Learned Interatomic Potential Tools
  ☆23Updated this week
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆31Updated 10 months ago
• mariogeiger / allegro-jax
  ☆22Updated last month
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆31Updated this week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 3 years ago
• apax-hub / apax
  A flexible and performant framework for training machine learning potentials.
  ☆20Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated 3 weeks ago
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated 2 months ago
• materials-data-facility / awesome-bayesian-optimization
  ☆40Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆71Updated 3 weeks ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated 9 months ago