jkitchin / jaspView external linksLinks
python enhancements of ase.calculators.vasp
☆28Jun 3, 2016Updated 9 years ago
Alternatives and similar repositories for jasp
Users that are interested in jasp are comparing it to the libraries listed below
Sorting:
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- LHCb trigger based on machine learning research☆17Jul 28, 2015Updated 10 years ago
- ☆10Sep 27, 2024Updated last year
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated last month
- Crsytal simulation tools☆10Updated this week
- A software to calculate thermal conductivity quickly and accurately☆35Feb 20, 2020Updated 5 years ago
- The main branch of the Pyxaid code☆12May 12, 2017Updated 8 years ago
- CP2K containers☆16Aug 19, 2025Updated 5 months ago
- Run Nx2 Cross Validation for multiple binary classifiers in parallel with optional downsampling☆13Jan 27, 2015Updated 11 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆14May 26, 2025Updated 8 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Dec 1, 2025Updated 2 months ago
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- A book on modeling materials using VASP, ase and vasp☆422Updated this week
- New ASE compliant Python interface to VASP☆145Jan 31, 2026Updated last week
- Semiemperical quasiharmonic thermal elasticity☆20Dec 10, 2025Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated last year
- Scientific program for first-principles electron dynamics calculations☆19Jun 25, 2019Updated 6 years ago
- Code to accompany the paper "k-Stochastic Neighbor Embeddings for Supervised and Unsupervised Learning, ICML 2013".☆27Jun 8, 2016Updated 9 years ago
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 6 years ago
- ☆23Feb 2, 2026Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 11 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- ☆22Dec 18, 2025Updated last month
- Band unfolding for phonons☆60Oct 23, 2024Updated last year
- ☆53Feb 2, 2026Updated last week
- Modeling and Crystallographic Utilities☆52May 23, 2023Updated 2 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆66Aug 27, 2021Updated 4 years ago
- D3Q + thermal2☆26Nov 3, 2025Updated 3 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Jan 7, 2026Updated last month
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 3 years ago
- ☆30Jan 4, 2026Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Sep 13, 2024Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated last year
- A collection of scripts to interpret/organize VASP output files☆24Oct 13, 2016Updated 9 years ago