usnistgov / tb3py
TB3Py: Two- and three-body tight-binding calculations for materials
☆16Updated 5 months ago
Alternatives and similar repositories for tb3py:
Users that are interested in tb3py are comparing it to the libraries listed below
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Tools for Phono(3)py power users.☆32Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Band structure unfolding made easy!☆46Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- ☆18Updated 3 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 11 months ago
- Some ongoing projects in Zhu's group☆27Updated 11 months ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- ☆20Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- An interactive viewer☆13Updated 4 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- ☆25Updated 2 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated 2 months ago
- TDEP Tutorials☆25Updated 3 months ago
- Interfacial Phonon code☆26Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- ☆11Updated last year