SUNCAT-Center / CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
☆107Updated 8 months ago
Alternatives and similar repositories for CatLearn:
Users that are interested in CatLearn are comparing it to the libraries listed below
- General purpose tools for high-throughput catalysis☆88Updated 8 months ago
- ☆66Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆99Updated 4 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆105Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆64Updated 6 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆40Updated 2 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆163Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆105Updated last week
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆67Updated last year
- Open-source library for analyzing the results produced by ABINIT☆120Updated this week
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆44Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/☆75Updated last month
- Atomic interaction potentials based on artificial neural networks☆117Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- Generating Deep Potential with Python☆65Updated this week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆73Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- JDFTx: software for joint density functional theory☆85Updated 3 weeks ago
- ☆66Updated last year
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆27Updated 7 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆65Updated 7 months ago