Alternatives and similar repositories for pySBT

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

• dcccc / Plane_Wave_DFT

  View on GitHub
  plane wave basis set density functional thoery code
  ☆19May 26, 2025Updated 8 months ago
• hema-ted / pyzfs

  View on GitHub
  A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.
  ☆14Mar 30, 2020Updated 5 years ago
• mukkelian / Ether

  View on GitHub
  Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYST…
  ☆15Mar 28, 2025Updated 10 months ago
• QijingZheng / VASP_FermiSurface

  View on GitHub
  ☆30May 20, 2025Updated 8 months ago
• llodeiro / DensityTool

  View on GitHub
  DensityTool post-processing program for VASP
  ☆31Nov 29, 2023Updated 2 years ago
• PatrizioGraziosi / ELECTRA

  View on GitHub
  Electron Transport (ELECTRA), open source code from the "GENESIS" project
  ☆12Dec 3, 2025Updated 2 months ago
• rehnd / dft-gpu

  View on GitHub
  Plane Wave Density Functional Theory Code for the GPU
  ☆12Jan 23, 2015Updated 11 years ago
• aiida-vasp / parsevasp

  View on GitHub
  A general parser for VASP
  ☆15Updated this week
• cndaqiang / Radial_Distribution_Function_rdf

  View on GitHub
  Radial Distribution Function(rdf) 镜像分布函数计算
  ☆15Nov 29, 2020Updated 5 years ago
• mfherbst / juliacon_dft_workshop

  View on GitHub
  A mathematical look on density-functional theory and DFTK
  ☆34Jul 28, 2021Updated 4 years ago
• msg-byu / autoGR

  View on GitHub
  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
  ☆40Aug 12, 2024Updated last year
• Chengcheng-Xiao / wanSOC

  View on GitHub
  Add on-site SOC to Wannier Hamiltonian.
  ☆18Mar 24, 2021Updated 4 years ago
• tomdbar / naqs-for-quantum-chemistry

  View on GitHub
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆43Jun 17, 2022Updated 3 years ago
• pmla / evgraf

  View on GitHub
  Geometric analysis of crystal structures
  ☆16Jun 16, 2022Updated 3 years ago
• ertekin-research-group / VTAnDeM

  View on GitHub
  Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.
  ☆19Feb 20, 2024Updated last year
• peizong / DIST-Toolkit

  View on GitHub
  Generate atomic structures for common defects in materials
  ☆19Apr 22, 2024Updated last year
• sail-sg / jax_xc

  View on GitHub
  Exchange correlation functionals translated from libxc to jax
  ☆52Mar 24, 2025Updated 10 months ago
• pmla / auguste

  View on GitHub
  Minimum-strain symmetrization of Bravais lattices
  ☆18May 14, 2020Updated 5 years ago
• northword / wiki

  View on GitHub
  《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
  ☆24Updated this week
• haidi-ustc / maptool

  View on GitHub
  Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
  ☆17Dec 8, 2022Updated 3 years ago
• f-fathurrahman / ImplementingDFT

  View on GitHub
  Draft for my book about implementing density functional theory
  ☆20Apr 2, 2025Updated 10 months ago
• maxscheurer / cppe

  View on GitHub
  C++ and Python library for Polarizable Embedding
  ☆23Dec 15, 2025Updated last month
• QijingZheng / VaspBandUnfolding

  View on GitHub
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆265Apr 27, 2025Updated 9 months ago
• abelcarreras / posym

  View on GitHub
  Point symmetry analysis tool for theoretical chemistry objects
  ☆21Dec 2, 2025Updated 2 months ago
• WeibinChu / Hefei-NAMD-DEV

  View on GitHub
  Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping…
  ☆27Mar 29, 2023Updated 2 years ago
• cc4s / cc4s

  View on GitHub
  Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
  ☆24Nov 7, 2025Updated 3 months ago
• thchr / Brillouin.jl

  View on GitHub
  Brillouin zones and paths for dispersion calculations in Julia.
  ☆55Nov 3, 2025Updated 3 months ago
• haidi-ustc / maptools

  View on GitHub
  A open source program for materials simulation data process, which is mainly based on Pymatgen code
  ☆23Oct 9, 2019Updated 6 years ago
• Chengcheng-Xiao / Tools

  View on GitHub
  DFT post processing tools
  ☆26Jul 24, 2024Updated last year
• band-unfolding / banduppy

  View on GitHub
  Python version ofthe BandUP code
  ☆28Oct 14, 2024Updated last year
• hungpham2017 / mcu

  View on GitHub
  Modeling and Crystallographic Utilities
  ☆52May 23, 2023Updated 2 years ago
• antoine-levitt / wannier

  View on GitHub
  Julia code for the computation of Wannier functions
  ☆23Nov 30, 2018Updated 7 years ago
• lyg-ucl / md2d

  View on GitHub
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Feb 17, 2023Updated 2 years ago
• cesmix-mit / InteratomicPotentials.jl

  View on GitHub
  Contains methods and types for a variety of interatomic potentials.
  ☆30May 5, 2025Updated 9 months ago
• r2stanton / pyrovskite

  View on GitHub
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆31Sep 8, 2024Updated last year
• fevangelista / CHEM532-ElectronicStructure-Notes

  View on GitHub
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Feb 14, 2025Updated last year
• vossjo / libbeef

  View on GitHub
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆28Mar 5, 2023Updated 2 years ago
• ftherrien / VaspGibbs

  View on GitHub
  A simple way to calculate Gibbs free energy from Vasp calculations
  ☆61Mar 6, 2025Updated 11 months ago
• sgsaenger / vipster

  View on GitHub
  Visualization and editing of periodic molecular structure files.
  ☆27Jan 20, 2026Updated 3 weeks ago