A machine learning environment for atomic-scale modeling in surface science and catalysis.
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Updated
Jun 28, 2024 - Python
A machine learning environment for atomic-scale modeling in surface science and catalysis.
yadg: yet another datagram
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
First order Temperature Programmed Desorption analysis package
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
Data used for testing overreact. Includes data related to a manuscript in preparation.
Morphokinetics is a software tool written in object-oriented Java language developed at the Donostia International Physics Center. This code is able to simulate several kinetic Monte Carlo (KMC) processes, namely: chemical etching, catalysis and 2D monolayer growth.
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Empirical Volcano Plot fitting tool
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
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.
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
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