Alternatives and similar repositories for jax-xtal

Users that are interested in jax-xtal are comparing it to the libraries listed below

• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆14Updated 4 years ago
• lamalab-org / structuregraph-helpers
  Helpers for working with pymatgen structure graphs.
  ☆12Updated 6 months ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated 2 years ago
• lamalab-org / chembench-paper
  ☆24Updated 7 months ago
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
  ☆13Updated 3 months ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• originofmatter / MatGAN
  Generative deep learning model for inorganic materials
  ☆18Updated 2 years ago
• aimat-lab / ChemMatData
  An overview over chemical datasets and where to find them
  ☆17Updated last year
• lantunes / skipatom
  Distributed representations of atoms, inspired by the Skip-gram model
  ☆26Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• lan496 / torch-m3gnet
  PyTorch/PyG implementation of M3GNet
  ☆10Updated last year
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 2 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆40Updated this week
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆28Updated last week
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆32Updated last year
• anhender / mse_ML_datasets
  ☆15Updated 3 years ago
• fsk-lab / botier
  Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs
  ☆11Updated 3 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 9 months ago
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆23Updated 2 years ago
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆17Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 10 months ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆80Updated this week
• blokhin / materials-informatics-tutorial
  A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
  ☆16Updated 10 months ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated 2 years ago