ase==3.25.0
rdkit==2025.3.3
langgraph==0.4.7
langchain-openai==0.3.27
langchain-ollama==0.3.4
langchain-anthropic==0.3.17
langchain-google-genai==2.1.7
langchain-groq
langchain-experimental==0.3.4
pydantic==2.11.7
pandas==2.2.3
pubchempy==1.0.5
pyppeteer==2.0.0
numpy==2.2.6
numexpr==2.11.0
pytest==8.4.1
deepdiff==8.5.0
pymatgen==2025.3.10
mace-torch==0.3.13
streamlit==1.48.1
stmol==0.0.9
ipython-genutils==0.2.0
langsmith==0.3.45
rich==14.1.0
toml==0.10.2

[calculators]
tblite==0.4.0

[ui]
streamlit
stmol
ipython-genutils

[uma]
fairchem-core==2.3.0
e3nn>=0.5
