An introduction to DFT.
☆14May 17, 2024Updated last year
Alternatives and similar repositories for DFTbook
Users that are interested in DFTbook are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Build slab models for crystal surfaces.☆18Jul 29, 2020Updated 5 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- The documentation site for TDEP.☆28Aug 17, 2023Updated 2 years ago
- NJU-IT侠社团网站系统,包括预约和后台等等...☆16May 11, 2022Updated 3 years ago
- Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.☆28Mar 18, 2026Updated last week
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64May 30, 2019Updated 6 years ago
- 南大开源镜像站的帮助文档网站。公网地址:http://nju-mirror-help.njuer.org☆17Jan 14, 2022Updated 4 years ago
- ☆17Aug 29, 2017Updated 8 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆21May 17, 2024Updated last year
- A program for quick X-Ray Diffraction (XRD) pattern visualization. Now with crystallite size calculation using Scherrer equation.☆30Nov 23, 2022Updated 3 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- ☆41Feb 21, 2024Updated 2 years ago
- 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
- 服务群众:给群众搭建一个南大开源镜像站的帮助文档网站。☆20Dec 29, 2021Updated 4 years ago
- Abinit tutorials based on AbiPy☆18Mar 30, 2022Updated 3 years ago
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 8 years ago
- ☆11Feb 10, 2021Updated 5 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Mar 2, 2026Updated 3 weeks ago
- A refreshed Vue3 frontend for NJU Open Source Software Mirror.☆40Oct 5, 2025Updated 5 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆106Apr 13, 2021Updated 4 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Updated this week
- NJU-IT侠聊天机器人☆10Dec 13, 2021Updated 4 years ago
- ☆13Feb 11, 2026Updated last month
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 9 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
- quangtrungtruong / covariance-matrix-estimation-and-knn-classifier-for-facial-expression-recognitionCode for extended LBP operators and geometric-based feature descriptors in ACIIDS2016☆10Dec 12, 2017Updated 8 years ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Mar 4, 2026Updated 3 weeks ago
- Python API and routines for controlling Omicron Matrix☆12Nov 17, 2021Updated 4 years ago
- Electronic structure calculations using Julia☆14Dec 7, 2021Updated 4 years ago
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆16Oct 25, 2024Updated last year