hilbiii

torch-neural-ssm

Neural State-Space Models and Latent Dynamics Functions in PyTorch for High-Dimensional Forecasting

PyCahnHilliard

A python script to solve the Cahn-Hilliard equation using an implicit pseudospectral method

thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

matlab2python

Simple matlab2python converter

AspenPlus-Python-Interface

Aspen Plus - Python interface which acts as an API to automate the design synthsis. It includes all variables for RADFRAC, DSTWU, Flash2, RYield, RPlug, RCSTR, Heater, Mixer, Splitter. It includes a optimization library implementation from scipy

SeaLion

The first machine learning framework that encourages learning ML concepts instead of memorizing class functions.

Automated-rate-law-extraction

Rate equation proposal tool developed for catalytic reactions

RMG-database

The database of chemical parameters used with Reaction Mechanism Generator

nh3-syn-reactor

1D Pseudo-Homogeneous PFR Chemical Reactor for Ammonia Synthesis

RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

ARC

ARC - Automatic Rate Calculator

PES_plotter

plots a PES from a cantera cti file

phasefieldbenchmark-8

FiPy implementation of CHiMaD Phase Field Workshop benchmark set #8

dft_adsorption

Using Quantum Espresso to compute the binding energy of CO2 on Cu(111)

meOH-analysis

cantera scripts for analyzing MeOH model on Cu(111)

meOH-synthesis

Methanol synthesis on Cu

winterschool2021

hfhsl2021

Exercises for the Hartree-Fock Workshop for the Han-sur-Lesse Winterschool of 2021

Crow

Repository for creating a new MOOSE based application

SciencePlots

Matplotlib styles for scientific plotting

aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

phaseField

PRISMS-PF: An Open-Source Phase-Field Modeling Framework

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

rmg-notebooks

PyTeCK

Automatically test chemical kinetic models using experimental data

Hysys-connection-Excel-Matlab-Python-Unity

Connection scripts for Aspen Hysys with Excel (VBA), Matlab, Python and Unity

methanol_synthesis_catalytic_hidrogenation_CO2

WGSR

Multibular fixed bed catalytic reactor model for non-adiabatic water-gas shift reaction

fixedBedReactorDesign

PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.