Alternatives and similar repositories for dqc

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

• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆87Updated this week
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆107Updated last year
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆69Updated last year
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆97Updated last month
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆62Updated 6 months ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆41Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆62Updated this week
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 5 months ago
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 3 months ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆44Updated 3 months ago
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆37Updated this week
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆55Updated 3 weeks ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆87Updated 2 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 2 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆95Updated this week
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last year
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆78Updated this week
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 8 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆82Updated 5 years ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆113Updated 6 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last month
• hema-ted / pycdft
  ☆30Updated 5 years ago