materialyzeai / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsLinks
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"
☆12Updated 5 years ago
Alternatives and similar repositories for Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
Users that are interested in Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors are comparing it to the libraries listed below
Sorting:
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- ☆22Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Site-Occupation Disorder☆49Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- ☆29Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A Python suite for manipulating VASP input and output☆49Updated 2 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- ☆45Updated 7 years ago
- Generate random alloys and compute various properties☆66Updated last week
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 5 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago