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Starred repositories
Python / C++ based particle reaction-diffusion simulator
Matlab model of single coal particle combustion
NWChem: Open Source High-Performance Computational Chemistry
Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simulations.
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
PyADF - A scripting framework for multiscale quantum chemistry (public release versions)
Allows to construct of a chemical kinetics model from an .atom file of an atomistic simulation and run a Kinetic Monte Carlo simulation with this kinetics model.
Code associated with paper Dufour-Décieux, V., Ransom, B., Sendek, A. D., Freitas, R., Blanchet, J., & Reed, E. J. (2022). Temperature Extrapolation of Molecular Dynamics Simulations of Complex Che…
Postprocess results of ReaxFF simulations on LAMMPS by tracking molecules (and surfaces if present), bond breaking/formation and reactions.
Computational Fluid Dynamics framework for heterogeneous reacting flows
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force f…
This is my Exploratory Project on Kinetic Monte Carlo Simulations of the reaction of carbon monoxide and oxygen to form carbon dioxide.
Residence Time Calculation Script for LAMMPS Molecular Dynamics Output
This is my UG Project on Kinetic Monte Carlo Simulation of the reaction of Syngas to produce hydrocarbons.
Mean Squared Distance and Diffusion Coefficient Calculation Script for LAMMPS Molecular Dynamics Output
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Scanning probe microscopy simulation tools based on CP2K
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
General purpose tools for high-throughput catalysis
SCAKS-Hub: A flask-powered web app for micro-kinetics analysis
Prediction of reaction free energies with machine learning
Tools to analyze the density of state (DOS) calculated with ab initio calculation.
medford-group / Screening-Metal-Compound-Active-Sites-N2-Adsorption
Forked from medford-group/metal_oxides_screening_for_photocatalytic_nitrogen_fixationRepository for data and scripts associated with manuscript.
A curated list of repositories related to fluid dynamics.
Python (and C++) interface to PartMC with Jupyter/Python, Julia and Matlab examples
Particle-resolved stochastic atmospheric aerosol model
MolecularMaterials / nfp
Forked from NREL/nfpKeras layers for end-to-end learning with rdkit and pymatgen
PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.