AI-multimodal / LightshowLinks
A one-stop-shop for handling data in computational spectroscopy
☆17Updated last month
Alternatives and similar repositories for Lightshow
Users that are interested in Lightshow are comparing it to the libraries listed below
Sorting:
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆19Updated 8 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆27Updated last year
- ☆25Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Yaff is yet another force-field code☆37Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year