quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
☆271Jul 16, 2026Updated this week
Alternatives and similar repositories for quacc
Users that are interested in quacc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- atomate2 is a library of computational materials science workflows☆329Updated this week
- A python library for calculating materials properties from the PES☆148Jul 10, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- 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.
- jobflow is a library for writing computational workflows.☆124Jul 6, 2026Updated 2 weeks ago
- ☆75Jun 17, 2026Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆152Jul 14, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆320Jul 11, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆393Feb 19, 2026Updated 5 months ago
- A simple, robust and flexible just-in-time job management framework in Python.☆184Jul 6, 2026Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆268Updated this week
- Torch-native, batchable, atomistic simulations.☆477Jul 7, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A code to generate atomic structure with symmetry☆379Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆260Jul 12, 2026Updated last week
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆85Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆97Jul 13, 2026Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆945Updated this week
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 2 weeks 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.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Building blocks for scientific data pipelines☆43Jul 8, 2026Updated last week
- Heavyweight plotting tools for ab initio calculations☆254Apr 9, 2026Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 13, 2026Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆264Jul 18, 2024Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Updated this week
- Library for Crystal Symmetry in Rust☆76Updated this week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆164Nov 15, 2025Updated 8 months ago
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi…☆352Updated this week
- ORB forcefield models from Orbital Materials☆605Jul 9, 2026Updated last week
- ☆57Jun 16, 2026Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ☆12Jun 24, 2026Updated 3 weeks ago
- Live reloadable remote function management in Python☆11May 28, 2025Updated last year