VASP - Localized Orbital Locator + Electron Localizability Indicator
☆18Dec 18, 2022Updated 3 years ago
Alternatives and similar repositories for VASP_LOL
Users that are interested in VASP_LOL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- ☆10Sep 26, 2025Updated 8 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 6 months ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 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 crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- DFT post processing tools☆26Jul 24, 2024Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Mar 4, 2026Updated 3 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Updated this week
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆36Nov 10, 2024Updated last year
- Defect analysis modules for pymatgen☆64Jun 8, 2026Updated last week
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆27Aug 5, 2020Updated 5 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Apr 23, 2026Updated last month
- A simple way to calculate Gibbs free energy from Vasp calculations☆61Mar 6, 2025Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated 10 months ago
- Projected Electronic Bands in Quantum Espresso☆17Oct 21, 2025Updated 7 months ago
- Crystallographic files of common materials, elements, oxides, for visualization in Avogadro☆20Apr 1, 2026Updated 2 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆133May 26, 2026Updated 2 weeks ago