A book on modeling materials using VASP, ase and vasp
☆429Apr 14, 2026Updated last week
Alternatives and similar repositories for dft-book
Users that are interested in dft-book are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- New ASE compliant Python interface to VASP☆147Jan 31, 2026Updated 2 months ago
- Manipulating VASP files with Python.☆294Jun 19, 2022Updated 3 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆275Apr 13, 2026Updated last week
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- Useful scripts for VASP☆201Dec 28, 2021Updated 4 years ago
- 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.
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,854Updated this week
- Solvation model for the plane wave DFT code VASP.☆175Oct 1, 2025Updated 6 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 2 months ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 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
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆183Jan 7, 2026Updated 3 months ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆127Feb 22, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Feb 3, 2024Updated 2 years ago
- potfit force-matching code☆42Feb 21, 2024Updated 2 years ago
- A Python library for electronic structure pre/post-processing☆209Jan 29, 2026Updated 2 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Python package to analyse electron density & electrostatic potential grids☆90Jan 10, 2026Updated 3 months ago
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- Electronic transport properties from first-principles calculations☆159Mar 16, 2026Updated last month
- VASPKIT_manual markdown source!☆82May 29, 2019Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 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.
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取,任务文件管理的工具☆75Sep 18, 2020Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93Dec 5, 2025Updated 4 months ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated 11 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆279Apr 6, 2026Updated 2 weeks ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆223Apr 14, 2026Updated last week
- Phonon code☆473Apr 13, 2026Updated last week
- p4vasp, the VASP Visualization Tool☆155May 21, 2022Updated 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.
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,911Updated this week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆243Mar 25, 2026Updated 3 weeks ago
- Heavyweight plotting tools for ab initio calculations☆246Apr 9, 2026Updated last week
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 6 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆31Oct 30, 2022Updated 3 years ago