Python package to aid materials design and informatics
☆129Feb 24, 2026Updated last week
Alternatives and similar repositories for SMACT
Users that are interested in SMACT are comparing it to the libraries listed below
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆239Feb 19, 2026Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- A python library for calculating materials properties from the PES☆131Feb 23, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆300Updated this week
- Automatic generation of crystal structure descriptions.☆132Feb 23, 2026Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Graph deep learning library for materials☆510Updated this week
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 9 months ago
- A code to generate atomic structure with symmetry☆360Feb 20, 2026Updated last week
- The Element Movers Distance for chemical composition similarity☆37Mar 21, 2025Updated 11 months ago
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 8 months ago
- atomate2 is a library of computational materials science workflows☆283Updated this week
- Band structure unfolding made easy!☆61Feb 8, 2026Updated 3 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Feb 12, 2026Updated 2 weeks ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 2 months ago
- Python interface for VASP☆90Feb 9, 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
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Updated this week
- Matbench: Benchmarks for materials science property prediction☆189Aug 20, 2024Updated last year
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- Python script to plot periodic trends as a heat map over the periodic table of elements☆115Nov 7, 2025Updated 3 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆22Aug 27, 2024Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆247Feb 23, 2026Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆311Apr 7, 2025Updated 10 months ago
- Data mining for materials science☆573Updated this week