A book on modeling materials using VASP, ase and vasp
☆435May 19, 2026Updated 2 weeks ago
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☆153Jan 31, 2026Updated 4 months ago
- Manipulating VASP files with Python.☆300May 15, 2026Updated 3 weeks ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆280Apr 27, 2026Updated last month
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 10 years ago
- Useful scripts for VASP☆203Dec 28, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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…☆1,904Updated this week
- Solvation model for the plane wave DFT code VASP.☆177Oct 1, 2025Updated 8 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 4 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.☆261Jul 18, 2024Updated last year
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆184Jan 7, 2026Updated 5 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☆128Feb 22, 2022Updated 4 years 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 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☆42May 20, 2026Updated 2 weeks ago
- A Python library for electronic structure pre/post-processing☆214Jan 29, 2026Updated 4 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
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 4 months ago
- Electronic transport properties from first-principles calculations☆161May 25, 2026Updated 2 weeks ago
- VASPKIT_manual markdown source!☆84May 29, 2019Updated 7 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years 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.
- 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☆76Sep 18, 2020Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 3 weeks ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- 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 8 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆285Jun 1, 2026Updated last week
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆225Updated this week
- p4vasp, the VASP Visualization Tool☆156May 21, 2022Updated 4 years ago
- Phonon code☆481May 26, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,956Updated 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 -☆246May 22, 2026Updated 2 weeks ago
- Heavyweight plotting tools for ab initio calculations☆251Apr 9, 2026Updated last month
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 6 years ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆453Oct 13, 2025Updated 7 months ago