Alternatives and similar repositories for JAX-TherMo

Users that are interested in JAX-TherMo are comparing it to the libraries listed below

• apax-hub / apax
  A flexible and performant framework for training machine learning potentials.
  ☆26Updated this week
• spglib / spgrep
  On-the-fly generator of space-group irreducible representations
  ☆52Updated this week
• zincware / IPSuite
  Machine Learned Interatomic Potential Tools
  ☆24Updated last week
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆20Updated 10 months ago
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆20Updated last month
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated this week
• materialsproject / pyrho
  ☆40Updated last week
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated 4 months ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 9 months ago
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆25Updated last year
• lan496 / crystal-symmetry-primer
  Primer of crystal symmetry and space group
  ☆16Updated 2 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆45Updated 5 years ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆19Updated 11 months ago
• Andrew-S-Rosen / cbe504
  CBE 504 at Princeton
  ☆16Updated 3 months ago
• pyiron / pyiron_meltingpoint
  A fully automated approach to determine the melting temperature of crystalline materials
  ☆20Updated last year
• hackingmaterials / materials-coord
  MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
  ☆19Updated 2 years ago
• materialsproject / foundation
  ☆17Updated 4 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆20Updated 9 months ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆28Updated last week
• CorySimon / pyIAST
  Ideal Adsorbed Solution Theory
  ☆57Updated 4 years ago
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 2 months ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆53Updated this week
• wcwitt / symmetrix
  ☆21Updated this week
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated 4 months ago
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• JuliaMolSim / ASE.jl
  Julia Bindings for Atomic Simulation Environment
  ☆37Updated 4 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated 2 weeks ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆33Updated this week
• henriasv / molecular-builder
  Builder for molecular systems
  ☆17Updated 4 months ago
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆47Updated 3 weeks ago