jkitchin / dft-book-espresso
New version of dft-book for Quantum Espresso
☆42Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for dft-book-espresso
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated this week
- high dimensional neural network potential☆19Updated last year
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- ☆33Updated 3 weeks ago
- ☆40Updated 3 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- ☆62Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- ☆17Updated 3 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- ☆20Updated last year
- Band structure unfolding made easy!☆44Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆80Updated last week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Defect analysis modules for pymatgen☆42Updated this week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago