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
  ☆83Updated last week
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆103Updated last year
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆69Updated 11 months ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆40Updated 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…
  ☆58Updated 3 months ago
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆28Updated 2 months ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆92Updated 2 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆93Updated 2 weeks ago
• ml-electron-project / NNfunctional
  ☆38Updated 6 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 3 weeks ago
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆30Updated 2 weeks ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆35Updated 2 weeks ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆53Updated 3 weeks ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated 10 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆111Updated 3 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆46Updated last month
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆49Updated last year
• lanl / hippynn
  python library for atomistic machine learning
  ☆84Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 10 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆32Updated last year