Alternatives and similar repositories for neuralxc

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

• semodi / libnxc
  A library for using machine-learned exchange-correlation functionals for density-functional theory
  ☆21Updated 4 years ago
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆83Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated last month
• lanl / hippynn
  python library for atomistic machine learning
  ☆93Updated this week
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆75Updated last week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆77Updated 5 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
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆22Updated 11 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated 2 weeks ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 9 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated last year
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆40Updated 6 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆57Updated last week
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆25Updated 5 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated 2 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆56Updated 2 weeks ago