AI-multimodal / LightshowLinks
A one-stop-shop for handling data in computational spectroscopy
☆16Updated 3 months ago
Alternatives and similar repositories for Lightshow
Users that are interested in Lightshow are comparing it to the libraries listed below
Sorting:
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 10 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 6 months ago
- ☆20Updated 2 weeks ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Grand canonical optimization of grain boundary phases.☆20Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- ☆17Updated 7 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 10 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated 2 months 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 last month
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated last year
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Defect analysis modules for pymatgen☆49Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year