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1. Genarris Genarris Public

   Generation of molecular crystal structures and robust workflows for polymorph prediction

   Python 2 1

2. python_utils python_utils Public

   Utility functions for common python operations for files, time, lists, math, pandas, MPI, and the web

   Python

3. GAtor GAtor Public

   Molecular crystal structure prediction using genetic algorithms and DFT

   Python

4. SQL_database_modules SQL_database_modules Public

   Connect to a SQL database server, create databases, create tables from schemas, ingest data, query powerfully but simply all in Python using sqlalchemy.

   Python

5. soap_evaluator soap_evaluator Public

   Train and test SOAP kernels with Glosim and Kernel Ridge Regression. Benchmark reranking performance and times against HA, FHI-Aims initial guess, and SCF energies.

   Python

6. Documentation_Tutorials Documentation_Tutorials Public