catalysis

There are 4 repositories under catalysis topic.

SUNCAT-Center / CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
atomistic-machine-learning catalysis catalyst computational-chemistry machine-learning materials-informatics materials-science nanotechnology python
Language:Python 98
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 37
dgbowl / yadg
yadg: yet another datagram
parser data-science electrochemistry chromatography catalysis batteries
Language:Python 33
zadorlab / pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
automation catalysis chemistry dft physics python workflow
Language:Python 31
SEQCROW
QChASM / SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
quantum-chemistry-automation molecular-graphics density-functional-theory quantum-chemistry catalysis ucsf-chimerax graphical-user-interface gui ir-spectra steric-parameters sterimol
Language:Python 18
QChASM / Aaron
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
quantum-chemistry-automation density-functional-theory catalysis
Language:Perl 12
PyCatKin
aab64 / PyCatKin
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.
heterogeneous catalysis microkinetic modelling
Language:Python 9
materialssimulation / HTMACat-kit
HTMACat-kit
catalysis python high-thoughput
Language:Python 8
MANULS
MSeveri96 / MANULS
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
catalysis quantum-chemistry computational-chemistry optimal-control optimization chemistry electric-field
Language:Python 8
nfdi4cat / voc4cat
A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends
catalysis nfdi nfdi4cat skos taxonomy vocabulary
8
AdeeshKolluru / AdsorbDiff
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
catalysis conditional-diffusion deep-learning deep-learning-framework diffusion-models heterogeneous-catalysis machine-learning
Language:Python 6
quantum-inspired-cluster-expansion
hitarth64 / quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
catalysis density-functional-theory machine-learning materials-discovery materials-science quantum-annealing quantum-chemistry quantum-computing
Language:Python 6
VlachosGroup / Pdn-CO-Dynamics
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
kinetic-monte-carlo molecular-simulation catalysis atomic-simulations
Language:Python 6
cmclausen / cheat
Computational High-Entropy Alloy Tools
catalysis machine-learning
Language:Python 5
ICKMod / PolyODENet
A Python package to do inverse kinetics modeling
catalysis kinetics transient
Language:Python 4
sudarshanv01 / newns-anderson
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
catalysis
Language:Jupyter Notebook 4
hitarth64 / ReactionEnergyDiagram
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
chemistry material-science mechanism reaction reaction-mechanism catalysis
Language:Python 3
LIKAT-Rostock / kcnode-paper
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
artificial-neural-networks catalysis kinetics neural-ode reaction-engineering
Language:Jupyter Notebook 3
sudarshanv01 / tpd-analyse
First order Temperature Programmed Desorption analysis package
catalysis surface-science
Language:Python 3
andrewjarkwahwong / dft-electrocatalysis-Janik
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
catalysis dft electrocatalysis electrochemistry heterogeneous-catalysis activation-barriers electrochem
Language:Jupyter Notebook 2
arsh-k / biogas-reforming
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
biogas catalysis random-forest scikit-learn
Language:Jupyter Notebook 2
geem-lab / overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
chemistry computational-chemistry computational-chemistry-logfiles compchem thermochemistry rrho quasi-harmonic quasi-harmonic-approximation vibrational-entropies chemical-kinetics chemical-kinetics-simulator catalysis python library overreact
2
divyabohra / GMPNP
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
catalysis co2 electrochemistry fenics finite-element-analysis
Language:Python 1
MarcusNoergaardWeng / CatalysisThesis
My thesis project on simulating catalysis on High-Entropy Alloys
catalysis density-functional-theory electrochemistry machine-learning power-to-x formicacid
Language:Jupyter Notebook 1
oeg-upm / solarchem-ontology
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
article catalysis experiments ontology
Language:Jupyter Notebook 1
yaroslavsobolev / coevolution-of-catalysts
Optimization of organic chemistry catalysts using the coevolution approach
catalysis catalysis-informatics catalyst chemistry coevolution organic-chemistry simulated-annealing
Language:Python 1
denoptim-project / catalyst_evaluator
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
catalysis de-novo-design molecular-descriptors molecular-design ruthenium virtual-screening olefin-metathesis
Language:Roff 0
dipc-cc / Morphokinetics
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.
simulation kinetic-monte-carlo physics physics-simulation catalysis
Language:Java 0
Gourhari / README
Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW
dft cdft tddft abinitio-simulations liesst magnetism catalysis aromaticity machine-learning deep-learning metal-organic-framework qsar-qspr-qstr carbon-capture-sequestration ultrafast-click-chemistry-reactions ultracold-reactions metastable-compounds hydrogen-storage microsolvation superalkalis-superhalogens pso-fa-ga-sa-bh
Language:Jupyter Notebook 0

catalysis

SUNCAT-Center / CatLearn

QChASM / AaronTools.py

dgbowl / yadg

zadorlab / pynta

QChASM / SEQCROW

QChASM / Aaron

aab64 / PyCatKin

materialssimulation / HTMACat-kit

MSeveri96 / MANULS

nfdi4cat / voc4cat

AdeeshKolluru / AdsorbDiff

hitarth64 / quantum-inspired-cluster-expansion

VlachosGroup / Pdn-CO-Dynamics

cmclausen / cheat

ICKMod / PolyODENet

sudarshanv01 / newns-anderson

hitarth64 / ReactionEnergyDiagram

LIKAT-Rostock / kcnode-paper

sudarshanv01 / tpd-analyse

andrewjarkwahwong / dft-electrocatalysis-Janik

arsh-k / biogas-reforming

geem-lab / overreact-data

divyabohra / GMPNP

MarcusNoergaardWeng / CatalysisThesis

oeg-upm / solarchem-ontology

yaroslavsobolev / coevolution-of-catalysts

denoptim-project / catalyst_evaluator

dipc-cc / Morphokinetics

Gourhari / README