MSELRai

Pinned Repositories

iCoMSE-DFT-Catalysis-School
Collection of Tutorials and Lectures from the DFT Catalysis School hosted at Mississippi State University, June 2022
Language:Vim Script72
Training
Repository that contains introductory materials for computational chemistry research at MSU.
Language:Python10
iCoMSE-MDMC-School
Collection of Hands On Tutorials for the MC part of the iCoMSE MD/MC School at Oklahoma State Univ., 2022
Language:Jupyter Notebook10
Lignin-MFI-JPCB
00
Self_assembly_CPDTBBT
00
HPC_MSEL
Collection of example scripts and conda environments used by the MSEL group on HPC Resources
00
BA-MWW-2D
Starting and final coordinates and example input files for the "Solvent Structure and Dynamics over Brønsted Acid MWW Zeolite Nanosheets"" manuscript.
00
Transition_Metal_Phosphides-Input_Files
00
p4vasp
p4vasp, the VASP Visualization Tool
Language:C++00
traj2extxyz
Consolidates AIMD trajectory data into the extxyz format.
Language:Python00

MSELRai's Repositories

MSELRai/Transition_Metal_Phosphides-Input_Files
MSELRai/BA-MWW-2D
Starting and final coordinates and example input files for the "Solvent Structure and Dynamics over Brønsted Acid MWW Zeolite Nanosheets"" manuscript.
MSELRai/traj2extxyz
Consolidates AIMD trajectory data into the extxyz format.
Language:Python
MSELRai/HPC_MSEL
Collection of example scripts and conda environments used by the MSEL group on HPC Resources
MSELRai/matplotlib-research-settings
A collection of settings used to make research publication quality images using matplotlib.
MSELRai/Self_assembly_CPDTBBT
MSELRai/Lignin-MFI-JPCB
MSELRai/Training
Repository that contains introductory materials for computational chemistry research at MSU.
Language:Python1
MSELRai/iCoMSE-MDMC-School
Collection of Hands On Tutorials for the MC part of the iCoMSE MD/MC School at Oklahoma State Univ., 2022
Language:Jupyter Notebook1
MSELRai/iCoMSE-DFT-Catalysis-School
Collection of Tutorials and Lectures from the DFT Catalysis School hosted at Mississippi State University, June 2022
Language:Vim script72
MSELRai/cp2k
Quantum chemistry and solid state physics software package
Language:Fortran
MSELRai/p4vasp
p4vasp, the VASP Visualization Tool
MSELRai/VASPsol
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/