MSELRai
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iCoMSE-DFT-Catalysis-School
iCoMSE-DFT-Catalysis-School PublicCollection of Tutorials and Lectures from the DFT Catalysis School hosted at Mississippi State University, June 2022
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iCoMSE-MDMC-School
iCoMSE-MDMC-School PublicCollection of Hands On Tutorials for the MC part of the iCoMSE MD/MC School at Oklahoma State Univ., 2022
Jupyter Notebook 1
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H2-MoC-MLIP
H2-MoC-MLIP PublicInitial coordinates, example input, and scripts for adding ghost atom grids
Python 1
Repositories
- Sn-BEA-MLIP Public
MSELRai/Sn-BEA-MLIP’s past year of commit activity - Water-AIMD-Examples Public
Example inputs for various DFT softwares on how to do ab initio molecular dynamics simulations of liquid water
MSELRai/Water-AIMD-Examples’s past year of commit activity - ML_organic_polymer Public
MSELRai/ML_organic_polymer’s past year of commit activity - DPP_DTT Public
MSELRai/DPP_DTT’s past year of commit activity - BA-MWW-2D Public
Starting and final coordinates and example input files for the "Solvent Structure and Dynamics over Brønsted Acid MWW Zeolite Nanosheets"" manuscript.
MSELRai/BA-MWW-2D’s past year of commit activity - HPC_MSEL Public
Collection of example scripts and conda environments used by the MSEL group on HPC Resources
MSELRai/HPC_MSEL’s past year of commit activity
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