andrewrgarcia / XRDpyLinks
A program for quick X-Ray Diffraction (XRD) pattern visualization. Now with crystallite size calculation using Scherrer equation.
☆28Updated 2 years ago
Alternatives and similar repositories for XRDpy
Users that are interested in XRDpy are comparing it to the libraries listed below
Sorting:
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- potfit force-matching code☆41Updated last year
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- script to visualize results from an ORCA NEB run☆17Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Updated 3 years ago
- generator of simple atomistic models☆28Updated 7 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- [UNMAINTAINED] Lammps data file creation☆27Updated 7 years ago
- Docs and examples for Quantum-Espresso☆16Updated 8 years ago
- ☆57Updated 3 years ago
- Generate random alloys and compute various properties☆60Updated 10 months ago
- Site-Occupation Disorder☆45Updated 6 months ago
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated last month
- Interfacial Phonon code☆28Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- A Python suite for manipulating VASP input and output☆48Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- 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