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. 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…☆12Jun 22, 2023Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆37Mar 21, 2025Updated 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…☆20Nov 20, 2024Updated last year
- 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
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 9 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆134Updated this week
- Official Repository of the Optados code☆24Nov 14, 2025Updated 4 months ago
- CME-ChatGPT Material Explorer☆23Jul 10, 2025Updated 9 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- DeepCrystal: A Deep Learning Framework for sequence-based Protein Crystallization Prediction☆18Oct 2, 2025Updated 6 months ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48May 15, 2023Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Apr 9, 2018Updated 8 years ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- ☆20May 7, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated 2 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- ☆14Mar 2, 2021Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Python package to aid materials design and informatics☆133Mar 30, 2026Updated last week
- 天池学习赛——街景字符编码识别☆16Apr 5, 2021Updated 5 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
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆44Feb 15, 2023Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year