atomate2 is a library of computational materials science workflows
☆352Oct 2, 2026Updated last week
Alternatives and similar repositories for atomate2
Users that are interested in atomate2 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☆157Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆162Updated this week
- jobflow is a library for writing computational workflows.☆128Sep 7, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Oct 3, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆336Oct 3, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Torch-native, batchable, atomistic simulations.☆502Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆298Updated this week
- Graph deep learning library for materials☆578Sep 30, 2026Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆282Updated this week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆265Jul 18, 2024Updated 2 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆42Updated this week
- A simple, robust and flexible just-in-time job management framework in Python.☆188Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆275Updated this week
- 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.
- Defect structure-searching employing chemically-guided bond distortions☆131Jul 17, 2026Updated 2 months ago
- Defect analysis modules for pymatgen☆67Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆412Sep 15, 2026Updated 3 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Updated this week
- Library for Crystal Symmetry in Rust☆84Updated this week
- ORB forcefield models from Orbital Materials☆622Sep 26, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆130Sep 22, 2026Updated 2 weeks ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,988Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 8 months 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.
- The Temperature Dependent Effective Potentials (TDEP) code☆126Aug 25, 2026Updated last month
- Pymatgen Core☆29Oct 2, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,383Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Sep 3, 2026Updated last month
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆727Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆99Sep 20, 2025Updated last year
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi…☆364Updated this week
- ☆140May 3, 2026Updated 5 months 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.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆601Aug 20, 2026Updated last month
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆128Sep 24, 2026Updated 2 weeks ago
- Heavyweight plotting tools for ab initio calculations☆260Sep 3, 2026Updated last month
- Be a master builder of databases of material properties. Avoid the Kragle.☆71Oct 1, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistry☆2,284Updated this week