Distributed representations of atoms, inspired by the Skip-gram model
☆28Jul 16, 2023Updated 2 years ago
Alternatives and similar repositories for skipatom
Users that are interested in skipatom are comparing it to the libraries listed below
Sorting:
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 9 months 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
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 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 …☆16Oct 31, 2025Updated 4 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Atom2Vec: a simple way to describe atoms for machine learning☆37Feb 23, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 3 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 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 last year
- ☆20May 7, 2024Updated last year
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Predict materials properties using only the composition information!☆123Apr 23, 2023Updated 2 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
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 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
- Benchmark AFLOW Data Sets for Machine Learning doi.org/10.1007/s40192-020-00174-4☆11Aug 29, 2020Updated 5 years ago
- Python package to aid materials design and informatics☆131Updated this week
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 8 months ago
- Simmate: a full-stack framework for chemistry research.☆36Mar 16, 2026Updated last week
- Tools for machine learnt interatomic potentials☆44Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 6 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Mar 14, 2026Updated last week
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Representation Learning from Stoichiometry☆60Dec 12, 2022Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 2 years ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Python package to analyse the structural dynamics of perovskites☆50Jan 14, 2026Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated 3 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago