Atomistic Modeling Interface for eXploration - Natural language driven toolkit for ab initio / DFT / atomistic modeling workflows
Project description
atomix
Atomistic Modeling Interface for eXploration
A natural-language-driven toolkit for ab initio / DFT / atomistic modeling workflows.
Status
🚧 Under Active Development 🚧
This package is in early alpha stage. The API is unstable and subject to change.
Installation
pip install atomix
Quick Start
atomix --help
About
atomix aims to reduce friction in computational materials research by enabling high-level ideation and execution through natural language interfaces, while maintaining rigorous scientific workflows underneath.
Target applications:
- VASP DFT calculations
- Machine learning interatomic potentials (MACE, NequIP)
- Catalysis and surface chemistry workflows
- Atomistic simulation automation
Development
This is an early placeholder release. Full features coming in v0.2.0+.
For questions or collaboration: Check back soon for updates.
License
MIT License - see LICENSE file for details.
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