mbkumar

Alignment

Example application highlighting the alignment features of modern C++

ASALI

Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling catalytic reactors has never been so easy.

BIEST

Boundary Integral Equation Solver for Taylor states

cantera

Chemical kinetics, thermodynamics, and transport tool suite

cantera-jupyter

Cantera examples in the form of Jupyter notebooks

CanteraPFR

Plug-flow reactor implemented with Cantera

pycdt

PyDAS

A Python wrapper for the DASSL, DASPK, and DASKR differential algebraic system solvers

pymatgen

Python analysis library powering the Materials Project

PyMuTT

Python Multiscale Thermochemistry Toolbox (PyMuTT)

mbkumar/PyDAS

A Python wrapper for the DASSL, DASPK, and DASKR differential algebraic system solvers

mbkumar/cantera-jupyter

Cantera examples in the form of Jupyter notebooks

mbkumar/CDANs

Source code for https://arxiv.org/abs/1709.03019

mbkumar/CDIPS15_TeamCat

Machine learning for Caterpillar tubes pricing

mbkumar/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

mbkumar/defect_scripts

Scripts for defect analysis using pymatgen.

mbkumar/fexception

mbkumar/MongoHub-Mac

MongoHub mac native version.

mbkumar/MPInterfaces

Python package that enables high throughput analysis of interfaces(ligands/solvent/hetero-structures) using VASP, VASPsol and materialsproject tools

mbkumar/pycdcd

Python Library for Corrections to DFT Calculations of Defects

mbkumar/pydii

Equilibrium defect concentrations and solute site preference in intermetallic compounds

mbkumar/SchNet

SchNet - a deep learning architecture for quantum chemistry

mbkumar/tensorfieldnetworks

mbkumar/try_git