Distributed representations of atoms, inspired by the Skip-gram model
☆28Jul 16, 2023Updated 3 years ago
Alternatives and similar repositories for skipatom
Users that are interested in skipatom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 4 months 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 4 years ago
- Atom2Vec: a simple way to describe atoms for machine learning☆38Feb 23, 2024Updated 2 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 10 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 8 months ago
- ☆20May 7, 2024Updated 2 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Predict materials properties using only the composition information!☆132Apr 23, 2023Updated 3 years ago
- Python package to aid materials design and informatics☆141Updated this week
- Benchmark AFLOW Data Sets for Machine Learning doi.org/10.1007/s40192-020-00174-4☆11Aug 29, 2020Updated 6 years ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Simmate: a full-stack framework for chemistry research.☆37Aug 21, 2026Updated last week
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆25Aug 31, 2025Updated last year
- Pymatgen Core☆25Aug 21, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 6 months ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 3 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆112Dec 15, 2023Updated 2 years ago
- Representation Learning from Stoichiometry☆61Dec 12, 2022Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 5 years ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Aug 9, 2026Updated 3 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 8 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago