Python package to aid materials design and informatics
☆134May 11, 2026Updated last week
Alternatives and similar repositories for SMACT
Users that are interested in SMACT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆253May 15, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- 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.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- A python library for calculating materials properties from the PES☆141Updated this week
- A toolkit for visualizations in materials informatics.☆314May 16, 2026Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Automatic generation of crystal structure descriptions.☆134Updated this week
- A code to generate atomic structure with symmetry☆370May 10, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆311Updated this week
- Heavyweight plotting tools for ab initio calculations☆251Apr 9, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graph deep learning library for materials☆541May 12, 2026Updated last week
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 2 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 3 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆140May 4, 2026Updated 2 weeks ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated 3 weeks ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 5 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 11 months ago
- Predict materials properties using only the composition information!☆125Apr 23, 2023Updated 3 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 9 months ago
- The Element Movers Distance for chemical composition similarity☆38Mar 21, 2025Updated last year
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆22Aug 27, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Python script to plot periodic trends as a heat map over the periodic table of elements☆117Nov 7, 2025Updated 6 months 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.
- Data mining for materials science☆593May 11, 2026Updated last week
- ☆18Sep 12, 2023Updated 2 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆327Apr 7, 2025Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆121May 11, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262May 15, 2026Updated last week
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago