Alternatives and similar repositories for DiffiQult

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

• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 5 years ago
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 7 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated 2 months ago
• 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
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆73Updated 5 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆84Updated last year
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆30Updated this week
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆91Updated last week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated this week
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆43Updated 3 years ago
• QMCPACK / qmcpack_workshop_2019
  QMCPACK Users Workshop 2019
  ☆13Updated 6 years ago
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆109Updated last year
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆35Updated last month
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆66Updated 4 years ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 5 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆25Updated 4 months ago
• pwborthwick / harpy
  Hartree-Fock Python
  ☆20Updated 2 years ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆97Updated 3 months ago
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated last year
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last year
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆34Updated 2 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 4 months ago
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆24Updated last year
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆54Updated last month
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated last year
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆42Updated 3 weeks ago