A one-stop-shop for handling data in computational spectroscopy
☆17Jan 26, 2026Updated last month
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)☆19Jul 5, 2024Updated last year
- Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.☆12Jan 31, 2022Updated 4 years ago
- File format specification for single-scan XAS data files and data from related technique.☆20May 4, 2016Updated 9 years ago
- TDL☆11Mar 27, 2015Updated 10 years ago
- ☆31Nov 24, 2025Updated 3 months ago
- ☆12Jan 30, 2026Updated last month
- IUPAC Project 2019-031-1-024 FAIR Spectroscopy Data Specification☆12Feb 18, 2026Updated 2 weeks ago
- Primer of crystal symmetry and space group☆16Jan 7, 2026Updated last month
- GUI for 2D XANES fitting☆18Jan 6, 2026Updated last month
- Definitions of the NeXus Standard File Structure and Contents☆31Feb 19, 2026Updated last week
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆17Mar 24, 2025Updated 11 months ago
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Feb 22, 2022Updated 4 years ago
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆42Dec 23, 2024Updated last year
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Veidt is a deep learning library for materials science.☆18May 5, 2020Updated 5 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆35Feb 23, 2026Updated last week
- Process and analyze X-ray Absorption Spectroscopy data using Feff and either Larch or Ifeffit.☆77Jun 3, 2025Updated 9 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- X-ray Reference Data in SQLite library, including Python interface☆70Oct 30, 2025Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated last year
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- The Materials Project Workshop Curriculum☆118Mar 1, 2023Updated 3 years ago
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated 2 months ago
- SciPy-based kd-tree with periodic boundary conditions☆38Aug 25, 2016Updated 9 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- ☆12Nov 7, 2022Updated 3 years ago
- Benchmarking of 1D pattern classification networks☆10Jul 19, 2023Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve at…☆36Feb 2, 2023Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 5 months ago
- A python module to read binary data files by JEOL's Analysis Station software.☆14Apr 8, 2025Updated 10 months ago
- Software for electron pair distribution function (ePDF) analysis with amorphous material.☆11Aug 14, 2024Updated last year