atomisticnet / xas-toolsLinks
Tools related to X-ray absorption spectroscopy (XAS)
☆19Updated last year
Alternatives and similar repositories for xas-tools
Users that are interested in xas-tools are comparing it to the libraries listed below
Sorting:
- Quick tools for materials chemistry☆19Updated last year
- 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
- ☆22Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 5 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆69Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- LAMMPS plugin for AiiDA☆25Updated last week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 4 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- ☆18Updated 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 4 months ago
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Site-Occupation Disorder☆45Updated 6 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Tracking citations of atomistic simulation engines☆25Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago