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
  ☆20Updated 3 years ago
• ml-electron-project / NNfunctional
  ☆38Updated 6 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆67Updated 3 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated 2 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆20Updated 9 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆40Updated last week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 10 months ago
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆44Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆72Updated last month
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 6 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated 3 weeks ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago
• lanl / hippynn
  python library for atomistic machine learning
  ☆84Updated last month
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆36Updated 3 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated last week
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 2 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 10 months ago