☆16Feb 27, 2020Updated 6 years ago
Alternatives and similar repositories for 2019_workshop
Users that are interested in 2019_workshop are comparing it to the libraries listed below
Sorting:
- ☆12Feb 28, 2020Updated 6 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 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
- A general parser for VASP☆15Updated this week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Sep 13, 2024Updated last year
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 9 months ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- 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☆125Feb 22, 2022Updated 4 years ago
- Tutorial notebook for symmetry features in ASE☆25Nov 21, 2019Updated 6 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- ☆12Sep 24, 2024Updated last year
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- The Materials Project Workshop Curriculum☆119Mar 1, 2023Updated 3 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk☆15Feb 28, 2011Updated 15 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 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
- Useful scripts for VASP☆201Dec 28, 2021Updated 4 years ago
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- band plot using python matplotlib☆181Oct 30, 2024Updated last year
- A lite tool for monitoring convergence in VASP relaxation☆17Jul 4, 2024Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- ☆65Oct 8, 2024Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- ☆44Updated this week