A machine learning environment for atomic-scale modeling in surface science and catalysis.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
yadg: yet another datagram
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.
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.
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
🌈 chromhandler is a Python package designed to streamline the processing and analysis of chromatographic data, enabling efficient metadata enrichment and conversion to EnzymeML format for further analysis.
First order Temperature Programmed Desorption analysis package
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
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