atomate2 is a library of computational materials science workflows
☆291Apr 1, 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:
- jobflow is a library for writing computational workflows.☆120Mar 23, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆136Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆256Mar 31, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆308Updated this week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A simple, robust and flexible just-in-time job management framework in Python.☆180Mar 2, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆142Mar 9, 2026Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆374Feb 19, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆216Mar 27, 2026Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆244Apr 3, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Mar 27, 2026Updated last week
- Defect analysis modules for pymatgen☆62Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Updated this week
- Graph deep learning library for materials☆527Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Be a master builder of databases of material properties. Avoid the Kragle.☆66Updated this week
- Torch-native, batchable, atomistic simulations.☆441Apr 2, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆101Jan 28, 2026Updated 2 months ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,844Apr 1, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆241Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆83Mar 30, 2026Updated last week
- ☆17Mar 24, 2025Updated last year
- ORB forcefield models from Orbital Materials☆562Mar 18, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆119Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 4 months ago
- Library for Crystal Symmetry in Rust☆70Updated this week
- Heavyweight plotting tools for ab initio calculations☆245May 7, 2025Updated 11 months ago
- Statistical Mechanics on Lattices☆94Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 30, 2026Updated last week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆195Mar 30, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- The Temperature Dependent Effective Potentials (TDEP) code☆104Mar 31, 2026Updated last week
- ☆74May 4, 2023Updated 2 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆277Updated this week
- Building blocks for scientific data pipelines☆43Apr 1, 2026Updated last week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆524Mar 18, 2026Updated 3 weeks ago
- A code to generate atomic structure with symmetry☆360Updated this week
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year