SUNCAT-Center / CatKitLinks
General purpose tools for high-throughput catalysis
☆94Updated last month
Alternatives and similar repositories for CatKit
Users that are interested in CatKit are comparing it to the libraries listed below
Sorting:
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- ☆67Updated 4 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆121Updated last week
- Python Cp2k interface☆95Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- ☆108Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ☆67Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆78Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆106Updated 8 months ago
- Automatic generation of crystal structure descriptions.☆121Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- cp2k postprocessing tools☆68Updated 3 weeks ago
- A... M... L...☆49Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- Defect structure-searching employing chemically-guided bond distortions☆94Updated this week
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Generating Deep Potential with Python☆67Updated last week
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- A python library for calculating materials properties from the PES☆93Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆69Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago