Alternatives and similar repositories for iDEA:

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

• aiidateam / aiida-wannier90-workflows
  A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
  ☆18Updated 2 months ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated this week
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆30Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 2 months ago
• SPARC-X / SPMS-psps
  SPMS table of pseudopotentials
  ☆19Updated 2 years ago
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆13Updated 5 years ago
• pwborthwick / harpy
  Hartree-Fock Python
  ☆17Updated 2 years ago
• spglib / spgrep
  On-the-fly generator of space-group irreducible representations
  ☆49Updated this week
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• lab-cosmo / nice
  ☆12Updated last year
• perturbo-code / perturbopy
  Suite of Python scripts for Perturbo testing and postprocessing
  ☆10Updated last month
• pmla / evgraf
  Geometric analysis of crystal structures
  ☆15Updated 2 years ago
• symfc / symfc
  Generate symmetrized force constants
  ☆20Updated last week
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆28Updated last year
• TRIQS / solid_dmft
  solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
  ☆33Updated last week
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆22Updated last year
• asdamle / SCDM
  Code for the Selected Columns of the Density Matrix suite of algorithms
  ☆13Updated 6 years ago
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆16Updated last month
• hongzhouye / ccgto
  Correlation consistent Gaussian basis sets for solids
  ☆23Updated 11 months ago
• cc4s / cc4s
  Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
  ☆20Updated 9 months ago
• BoothGroup / Vayesta
  A Python package for wave function-based quantum embedding
  ☆34Updated 2 weeks ago
• aiidateam / qe-tools
  A set of useful tools for Quantum ESPRESSO
  ☆33Updated 4 months ago
• sissaschool / turborvb
  Quantum Monte Carlo package, TurboRVB
  ☆30Updated last month
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆46Updated this week
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆15Updated last year
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆38Updated 3 weeks ago
• fevangelista / Quantum-Chemistry-Foundations
  ☆10Updated last month
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆17Updated 4 years ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 9 months ago