Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP
☆15Jan 2, 2022Updated 4 years ago
Alternatives and similar repositories for baderVis
Users that are interested in baderVis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- A VASP calculation monitor. Written in Rust☆30Nov 13, 2025Updated 4 months ago
- 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
- some toolkits for VASP☆34Apr 30, 2021Updated 4 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆43Sep 28, 2024Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆50Updated this week
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated 11 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 5 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- A Linked Data API for Crunchbase☆14Aug 14, 2019Updated 6 years ago
- functions to read data exported from Web of Science into R☆11Nov 6, 2019Updated 6 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- ASE interface for fully constant potential with VASP☆42Oct 14, 2024Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated last year
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 5 years ago
- Software developed at the Max Planck Institut für Eisenforschung☆13Jul 18, 2025Updated 8 months ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆23Sep 9, 2022Updated 3 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Examples for the TB2J code☆20Oct 9, 2025Updated 5 months ago
- Using different methods to calculate Chern number for Haldane model with disorder☆22Aug 27, 2018Updated 7 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆20Jul 23, 2024Updated last year
- microkinetic model of chemical reaction, 微观动力学模型总结☆16Sep 17, 2025Updated 6 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- ☆11Mar 31, 2023Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- ☆30Mar 10, 2026Updated last week
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆24Updated this week