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1. mlff mlff Public

   Machine Learning Force Field for Realisitic Chemistry and Biology

   Jupyter Notebook

2. cp2k cp2k Public

   Forked from cp2k/cp2k

   Quantum chemistry and solid state physics software package

   Fortran

3. OctaDist OctaDist Public

   Forked from OctaDist/OctaDist

   A tool for calculating distortion parameters in coordination complexes.

   Python

4. TransformerEngine TransformerEngine Public

   Forked from NVIDIA/TransformerEngine

   A library for accelerating Transformer models on NVIDIA GPUs, including using 8-bit and 4-bit floating point (FP8 and FP4) precision on Hopper, Ada and Blackwell GPUs, to provide better performance…

   Python

5. qm-perf qm-perf Public

   Performance Test of Quantum Chemistry Software on HPC

6. AWS-HPC AWS-HPC Public

   Info about AWS ParallelCluster for high-performance molecular dynamics simulations

   Shell