data-driven materials and molecular science

Popular repositories Loading

1. ml-peg ml-peg Public

   ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)

   Python 62 54

2. data data Public

   12 1

3. pack-mm pack-mm Public

   packing molecules and materials

   Python 6 4

4. x23 x23 Public

   x23 molecular crystals

   1

5. LLM-DFT-input-generation LLM-DFT-input-generation Public

   Here we plan use LLMs to generate input files for different DFT packages

   Jupyter Notebook 1 1

6. camml-tutorials camml-tutorials Public

   Jupyter Notebook 1