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1. RMLP-for-OMCat RMLP-for-OMCat Public

   The initial guess of the transition state structures and the RMLP-driven transition state optimization source code mentioned in the "Accelerating Transition State Search and Ligand Screening for Or…

   HTML 10

2. kaipai-ren/DeePEST-OS kaipai-ren/DeePEST-OS Public

   Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.

   17 2

3. Gauoptimizer-MLPs-interface Gauoptimizer-MLPs-interface Public

   A python interface for using MLIPs as calculators in Gaussian optimization workflows.

   Python 2

4. QMint QMint Public

   Quantum-chemistry interfaces for machine-learning interatomic potentials

   Python

5. multi-gau_xtb multi-gau_xtb Public

   Multi-tasking version of gau_xtb of Sobereva (http://sobereva.com/soft/gau_xtb)

   Shell 2

6. GOX-Convert GOX-Convert Public

   Gaussian & ORCA File Format Converter

   Python