GitHub topics: catalysis
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.25 MB - Last synced at: about 2 hours ago - Pushed at: about 12 hours ago - Stars: 49 - Forks: 8
hprats/ZacrosTools
Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.
Language: Python - Size: 134 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 6 - Forks: 1
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.
Language: Python - Size: 276 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 28 - Forks: 6
nfdi4cat/voc4cat
A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends
Language: Just - Size: 5.74 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 11 - Forks: 11
zadorlab/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Language: Python - Size: 25.8 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 38 - Forks: 14
dgbowl/yadg
yadg: yet another datagram
Language: Python - Size: 81.8 MB - Last synced at: 6 days ago - Pushed at: about 2 months ago - Stars: 40 - Forks: 14
learningmatter-mit/PoTS
This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
Language: Python - Size: 554 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 0
FAIRChemistry/chromatopy
🌈 chromatopy 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.
Language: Python - Size: 28.2 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 3 - Forks: 0
SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Language: Python - Size: 89.9 MB - Last synced at: 20 days ago - Pushed at: 11 months ago - Stars: 110 - Forks: 66
lcmd-epfl/spock
Empirical Volcano Plot fitting tool
Language: Jupyter Notebook - Size: 3.02 MB - Last synced at: 20 days ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 1
2253shubham/Gaussian_LAMMPS_ASE_for_QMMM
Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations
Language: Python - Size: 105 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
hitarth64/quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Language: Python - Size: 103 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 1
LopezGroup-ICIQ/gamenet_uq
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.
Language: Python - Size: 8.68 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 8 - Forks: 0
yaroslavsobolev/coevolution-of-catalysts
Optimization of organic chemistry catalysts using the coevolution approach
Language: Python - Size: 3.96 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 1 - Forks: 0
2253shubham/Gaussian_ONIOM_plus_ASE_for_QMMM
Combination of Gaussian ONIOM and ASE to perform QMMM calculations: geometry optimization and finding transition states using NEB
Language: DIGITAL Command Language - Size: 84 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
materialssimulation/HTMACat-kit
HTMACat-kit
Language: Python - Size: 30 MB - Last synced at: 19 days ago - Pushed at: about 1 month ago - Stars: 10 - Forks: 17
SolarChem/solarchem-kg
Knowledge Graph for he SolarChem ontology with photocatalysis experiments
Language: Jupyter Notebook - Size: 5.71 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 1 - Forks: 0
SolarChem/solarchem-ontology
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
Language: Jupyter Notebook - Size: 71.6 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 3 - Forks: 2
MSeveri96/MANULS
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
Language: Python - Size: 47.5 MB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 8 - Forks: 1
HZB-CE-DataSchemas/hzb-catalysisLabs-schema
A datamodel for describing entities and their semantic associations (e.g., mappings to vocabularies/ontologies) for scientific catalytic data at HZB, including synthesis, characterization, and operando and in situ characterization of catalytic materials.
Language: Python - Size: 1.73 MB - Last synced at: 7 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
sudarshanv01/tpd-analyse
First order Temperature Programmed Desorption analysis package
Language: Python - Size: 158 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 3
denoptim-project/catalyst_evaluator
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
Language: Jupyter Notebook - Size: 6.18 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
NabKh/OER-Free-Energy-GPAW
This repository contains a Python script designed to perform Density Functional Theory (DFT) calculations to obtain the Oxygen Evolution Reaction (OER) free energy. The calculations are conducted using GPAW, and ASE (Atomic Simulation Environment) is used for system design.
Language: Python - Size: 5.86 KB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0
andrewjarkwahwong/dft-electrocatalysis-Janik
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Language: Jupyter Notebook - Size: 105 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 2 - Forks: 0
hitarth64/ReactionEnergyDiagram
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
Language: Python - Size: 290 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0
cmclausen/cheat
Computational High-Entropy Alloy Tools
Language: Python - Size: 26.5 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 2
LIKAT-Rostock/kcnode-paper
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Language: Jupyter Notebook - Size: 285 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0
MarcusNoergaardWeng/CatalysisThesis
My thesis project on simulating catalysis on High-Entropy Alloys
Language: Jupyter Notebook - Size: 664 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
geem-lab/overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
Size: 767 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 2
QChASM/Aaron
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Language: Perl - Size: 3.52 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 11 - Forks: 11
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.
Language: Java - Size: 14.7 MB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 1
sudarshanv01/newns-anderson
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Language: Jupyter Notebook - Size: 33.3 MB - Last synced at: about 2 months ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 1
VlachosGroup/Pdn-CO-Dynamics
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
Language: Python - Size: 765 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 0
arsh-k/biogas-reforming
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
Language: Jupyter Notebook - Size: 854 KB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0
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.
Language: Python - Size: 3.63 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 2 - Forks: 0
