Alternatives and similar repositories for FermiNet_with_ECP

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

• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated last month
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆88Updated 2 weeks ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆42Updated 3 years ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆22Updated 2 months ago
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆34Updated this week
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆119Updated 3 years ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 3 months ago
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆108Updated last year
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 6 months ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆46Updated 4 months ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• shuaigroup / Renormalizer
  Quantum dynamics package based on tensor network states
  ☆62Updated 2 weeks ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆39Updated 6 years ago
• BoothGroup / Vayesta
  A Python package for wave function-based quantum embedding
  ☆37Updated this week
• evangelistalab / forte
  ☆60Updated 4 months ago
• kgururangan / Quantum-Chemistry
  Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…
  ☆18Updated 4 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆84Updated last year
• bytedance / DeepSolid
  A library combining solid quantum Monte Carlo and neural network.
  ☆46Updated 11 months ago
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆25Updated 3 weeks ago
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last year
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆42Updated last week
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 3 years ago
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 5 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated 2 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• ZhuGroup-Yale / fcdmft
  Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
  ☆39Updated 2 years ago