rperezsoto / pykinetic
Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an intermediate layer between the user and the mathematical model that is then simulated to obtain the kinetic data. It provides a python-based API as well as command-line scripts for generating the model.
☆11Updated last year
Alternatives and similar repositories for pykinetic
Users that are interested in pykinetic are comparing it to the libraries listed below
Sorting:
- rNets: A standalone package to visualize reaction networks☆16Updated 6 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- ☆25Updated 6 months ago
- ☆11Updated this week
- ☆26Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated last week
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆20Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 10 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated last month
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆13Updated last year
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆22Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- code for ZStruct-2☆14Updated 8 months ago
- A software for automating materials science computations☆30Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆28Updated 8 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated last year
- ☆17Updated 6 months ago
- Alchemical machine learning interatomic potentials☆28Updated 6 months ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago