pekkosk / hotbit
ASE density-functional tight-binding calculator
☆63Updated 3 weeks ago
Alternatives and similar repositories for hotbit:
Users that are interested in hotbit are comparing it to the libraries listed below
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆71Updated 2 weeks ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- ☆41Updated this week
- Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles☆10Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated last month
- Many-body dispersion library☆54Updated 4 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Materials Interface: methods in computational materials science☆26Updated 7 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated this week
- GUI4dft - first free SIESTA oriented GUI☆23Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- ☆42Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- Band structure unfolding made easy!☆45Updated this week
- ☆64Updated last year
- Tight Binding Machine Learning Toolkit☆35Updated last week
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- ☆28Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆35Updated 4 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆29Updated last year
- high dimensional neural network potential☆21Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆60Updated last year
- ☆31Updated 4 years ago