Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
☆22Apr 19, 2023Updated 2 years ago
Alternatives and similar repositories for ChemDASH
Users that are interested in ChemDASH are comparing it to the libraries listed below
Sorting:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆37Mar 21, 2025Updated 11 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Nov 20, 2024Updated last year
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 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
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 8 months ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- ☆20May 7, 2024Updated last year
- CME-ChatGPT Material Explorer☆23Jul 10, 2025Updated 7 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Apr 9, 2018Updated 7 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆12Jun 30, 2023Updated 2 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- ☆26Nov 12, 2023Updated 2 years ago
- Python package to aid materials design and informatics☆129Feb 24, 2026Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆22Aug 27, 2024Updated last year
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 2 years ago
- ☆35Feb 17, 2022Updated 4 years ago
- Automatic generation of crystal structure descriptions.☆132Feb 23, 2026Updated last week
- ☆15Dec 18, 2023Updated 2 years ago
- DeepCrystal: A Deep Learning Framework for sequence-based Protein Crystallization Prediction☆18Oct 2, 2025Updated 5 months ago
- ☆14Mar 2, 2021Updated 5 years ago
- Utility to compile string of chemical terms into data structure with chemical formula and composition☆13Sep 17, 2021Updated 4 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year