Alternatives and similar repositories for aiida-pyscf

Users that are interested in aiida-pyscf are comparing it to the libraries listed below

• pyiron / pyiron_base
  Core components of the pyiron integrated development environment (IDE) for computational materials science
  ☆24Updated this week
• hackingmaterials / rocketsled
  plug-n-play black box optimizer for high-throughput computing
  ☆51Updated 2 years ago
• HyQD / quantum-systems
  Quantum systems containing matrix elements for second quantized solvers
  ☆10Updated last year
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆98Updated last month
• UCL-CCS / Nbed
  Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
  ☆10Updated this week
• microsoft / LightAIMD
  A lightweight ab initio molecular dynamics simulation program
  ☆47Updated last year
• microsoft / qdk-chemistry
  A high-performance toolkit for quantum and classical chemistry calculations.
  ☆36Updated last week
• zincware / IPSuite
  Machine Learned Interatomic Potential Tools
  ☆24Updated 2 weeks ago
• shankar1729 / qimpy
  Quantum-Integrated Multi-PhYsics
  ☆27Updated last week
• jkglasbrenner / spyns
  Monte Carlo simulations of magnetic systems in Python
  ☆12Updated 6 years ago
• pyscf / pyscf.github.io
  PySCF website and documentation
  ☆38Updated this week
• aiidateam / aiida-quantumespresso
  The official AiiDA plugin for Quantum ESPRESSO
  ☆74Updated 2 months ago
• Anselmoo / spectrafit
  📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…
  ☆33Updated this week
• exa-analytics / exatomic
  A unified platform for theoretical and computational chemists
  ☆18Updated 2 weeks ago
• jjgoings / pade
  do the Fourier transform using the method of Padé approximants
  ☆23Updated last year
• jeanwsr / awesome-qc-courses
  Quantum Chemistry course resources available on github and other platforms
  ☆53Updated 2 years ago
• pyiron / pyiron_workflow
  Graph-and-node based workflows
  ☆22Updated last week
• subblue / applying-maths-book
  Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
  ☆17Updated 6 months ago
• llnl / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated 3 weeks ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆21Updated 2 years ago
• sherrylixuecheng / awesome-ai4chem
  Awesome AI for chemistry papers
  ☆42Updated 2 years ago
• oncvpsp / oncvpsp
  The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
  ☆26Updated 2 weeks ago
• jbuckeridge / sc-fermi
  Calculates self-consistent Fermi level given defect formation energies and the density of states.
  ☆14Updated 6 years ago
• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆117Updated last week
• aromanro / PythonCompphys
  Some python workbooks with various topics from Computational Physics
  ☆64Updated 2 years ago
• Open-Quantum-Platform / openqp
  The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
  ☆47Updated 3 weeks ago
• bjmorgan / lattice_mc
  Lattice gas Monte Carlo simulation code
  ☆35Updated 5 years ago
• usnistgov / jarvis
  About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…
  ☆368Updated 5 months ago
• ElectronicStructureLibrary / libxc
  Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…
  ☆55Updated 3 years ago
• SergeiVKalinin / MSE_Spring2025
  ☆35Updated 8 months ago