Alternatives and similar repositories for pyscfad

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

• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆112Updated last year
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆120Updated 3 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆70Updated last year
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆43Updated last week
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆99Updated 2 weeks ago
• bytedance / byteqc
  ☆113Updated 8 months ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆43Updated 3 years ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆55Updated 3 weeks ago
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last year
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 8 months ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆43Updated 5 years ago
• evangelistalab / forte
  ☆60Updated 7 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• 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…
  ☆65Updated 9 months ago
• sunqm / py-qc-book
  ☆45Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆76Updated last week
• shuaigroup / Renormalizer
  Quantum dynamics package based on tensor network states
  ☆67Updated last month
• profess-dev / profess-ad
  PyTorch-based auto-differentiable orbital-free density functional theory package
  ☆13Updated last year
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆73Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆98Updated last month
• BIG-MAP / graph2mat
  graph2mat: Graph to matrix conversion
  ☆19Updated 3 weeks ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆80Updated 3 weeks ago
• bytedance / DeepSolid
  A library combining solid quantum Monte Carlo and neural network.
  ☆49Updated last year
• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 6 months ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆100Updated last week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated last week
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆57Updated last month