A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.
☆15Dec 18, 2023Updated 2 years ago
Alternatives and similar repositories for pySBT
Users that are interested in pySBT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated 2 months ago
- ☆31May 20, 2025Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping…☆32Mar 29, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 6 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆280Apr 27, 2026Updated last month
- DensityTool post-processing program for VASP☆32Nov 29, 2023Updated 2 years ago
- A mathematical look on density-functional theory and DFTK☆35Jul 28, 2021Updated 4 years ago
- Add on-site SOC to Wannier Hamiltonian.☆19Mar 24, 2021Updated 5 years ago
- Clack tutorial☆13May 16, 2021Updated 5 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Julia code for the computation of Wannier functions☆23Nov 30, 2018Updated 7 years ago
- Brillouin zones and paths for dispersion calculations in Julia.☆57Feb 11, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python version ofthe BandUP code☆28Oct 14, 2024Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Jun 26, 2023Updated 2 years ago
- A general parser for VASP☆15Jun 9, 2026Updated last week
- A simple way to calculate Gibbs free energy from Vasp calculations☆61Mar 6, 2025Updated last year
- Unofficial copy of GSview 5.0☆11Jun 7, 2019Updated 7 years ago
- ☆42Feb 21, 2024Updated 2 years ago
- Exchange correlation functionals translated from libxc to jax☆52Mar 24, 2025Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Jun 17, 2022Updated 3 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- C++ and Python library for Polarizable Embedding☆23Apr 27, 2026Updated last month
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 2 months ago
- The source of the votca-csg and xtp packages☆64Jun 4, 2026Updated last week
- Efficient Tool for THermodynamics Exploration via Relaxations (ETHER) has been developed to study the thermodynamics of magnetic spins (…☆19Apr 10, 2026Updated 2 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Fortran 2003 interface bindings to Xlib☆14Sep 28, 2025Updated 8 months ago
- Contains methods and types for a variety of interatomic potentials.☆30May 5, 2025Updated last year
- Modeling and Crystallographic Utilities☆52May 23, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Concentric Approximation - Non-adiabatic Coupling☆28Mar 9, 2026Updated 3 months ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- ☆16Jan 15, 2021Updated 5 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 3 years ago
- A collection of examples for running different types of VASP calculations.☆34Oct 30, 2016Updated 9 years ago