A toolkit for visualizations in materials informatics.
☆316Jun 11, 2026Updated last week
Alternatives and similar repositories for pymatviz
Users that are interested in pymatviz 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 python library for calculating materials properties from the PES☆144Updated this week
- atomate2 is a library of computational materials science workflows☆318Jun 8, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Jun 12, 2026Updated last week
- Graph deep learning library for materials☆552Jun 12, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆460Jun 4, 2026Updated 2 weeks ago
- 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.
- Library for Crystal Symmetry in Rust☆75Updated this week
- Torch-native, batchable, atomistic simulations.☆468Jun 11, 2026Updated last week
- A foundational potential energy dataset for materials☆57Jun 3, 2026Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆251Jun 9, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆386Feb 19, 2026Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated 2 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆260Updated this week
- 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.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆267Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 4 months ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- Statistical Mechanics on Lattices☆97Updated this week
- Heavyweight plotting tools for ab initio calculations☆252Apr 9, 2026Updated 2 months ago
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi…☆342Jun 11, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,241Jun 10, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Jun 5, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆692Jun 11, 2026Updated last week
- Defect analysis modules for pymatgen☆66Updated this week
- Automatic generation of crystal structure descriptions.☆136Updated this week
- Python package to aid materials design and informatics☆135Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆518Mar 24, 2026Updated 2 months ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆127Jun 10, 2026Updated last week
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- 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.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆566May 28, 2026Updated 3 weeks ago
- The Element Movers Distance for chemical composition similarity☆38Mar 21, 2025Updated last year
- Python script to plot periodic trends as a heat map over the periodic table of elements☆118Nov 7, 2025Updated 7 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆263Jul 18, 2024Updated last year
- jobflow is a library for writing computational workflows.☆121Jun 8, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- ORB forcefield models from Orbital Materials☆599Jun 12, 2026Updated last week