☆42Feb 21, 2024Updated 2 years ago
Alternatives and similar repositories for BayesianOpt4dftu
Users that are interested in BayesianOpt4dftu are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Occupation matrix control modification VASP☆56Sep 11, 2019Updated 6 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- ☆31May 20, 2025Updated last year
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 11 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 4 months 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.
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆44Sep 28, 2024Updated last year
- A tool for calculating distortion parameters in coordination complexes.☆18Apr 16, 2026Updated last month
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 3 months ago
- AIRSS works together with VASP.☆15Dec 8, 2022Updated 3 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- A simple way to calculate Gibbs free energy from Vasp calculations☆61Mar 6, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 3 weeks ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Band unfolding for phonons☆62Oct 23, 2024Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Electronic transport properties from first-principles calculations☆161May 25, 2026Updated 2 weeks ago
- ☆10Sep 26, 2025Updated 8 months ago
- ☆13Dec 14, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- some toolkits for VASP☆35Apr 30, 2021Updated 5 years ago
- Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB mo…☆33May 5, 2022Updated 4 years ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- An introduction to DFT.☆14May 17, 2024Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Different utilities used by our group☆36Feb 6, 2026Updated 4 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66May 25, 2026Updated 2 weeks ago
- ☆13Apr 12, 2023Updated 3 years ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆15Dec 18, 2023Updated 2 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Tutorial notebook for symmetry features in ASE☆26Nov 21, 2019Updated 6 years ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆14Jan 9, 2026Updated 5 months ago