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:
- Some ongoing projects in Zhu's group☆28Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Quick tools for materials chemistry☆18Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆23Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 10 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- ☆67Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 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 …☆20Updated 3 months ago
- A simple walkthrough and template for NEB runs on VASP.☆17Updated 3 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Tracking citations of atomistic simulation engines☆23Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 11 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated last week
- ☆18Updated 6 years ago
- Defect analysis modules for pymatgen☆54Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- ☆18Updated 4 years ago
- ☆26Updated 7 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆12Updated last month