SUNCAT-Center / CatLearnLinks
A machine learning environment for atomic-scale modeling in surface science and catalysis.
☆112Updated last year
Alternatives and similar repositories for CatLearn
Users that are interested in CatLearn are comparing it to the libraries listed below
Sorting:
- General purpose tools for high-throughput catalysis☆95Updated last month
- ☆68Updated 4 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- Python package to aid materials design and informatics☆113Updated this week
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆63Updated 10 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- A Python library for building atomic neural networks☆115Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- An automatic engine for predicting materials properties.☆158Updated last year
- Agent-based sequential learning software for materials discovery☆63Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Generating Deep Potential with Python☆67Updated this week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- Automatic generation of crystal structure descriptions.☆121Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆105Updated 9 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- ☆92Updated 9 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆71Updated last year
- Python package to analyse the structural dynamics of perovskites☆43Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated last week
- Python Cp2k interface☆95Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- ☆59Updated 7 months ago