Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
☆22Apr 19, 2023Updated 3 years ago
Alternatives and similar repositories for ChemDASH
Users that are interested in ChemDASH are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- The Element Movers Distance for chemical composition similarity☆38Aug 20, 2026Updated last month
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆22Jul 27, 2026Updated 2 months ago
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆28Sep 15, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆52Oct 4, 2026Updated last week
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- DeepCrystal: A Deep Learning Framework for sequence-based Protein Crystallization Prediction☆19Oct 2, 2025Updated last year
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 3 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 3 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Official Repository of the Optados code☆25Nov 14, 2025Updated 10 months ago
- Make periodic table map plots and pettifor-style trend plots.☆28Apr 9, 2018Updated 8 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 3 years ago
- ☆20May 7, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- ☆16Aug 8, 2025Updated last year
- Space group equivariant crystal diffusion [NeurIPS 2025]☆28Apr 24, 2026Updated 5 months ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆29Updated this week
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆15Jan 21, 2020Updated 6 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- ☆15Mar 2, 2021Updated 5 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆19Dec 28, 2023Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python package to aid materials design and informatics☆143Updated this week
- ☆15Dec 18, 2023Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- 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 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Feb 15, 2023Updated 3 years ago
- A curated list of awesome resources on using machine learning and data science for discovery of physical laws☆40Jun 22, 2020Updated 6 years ago