SUNCAT-Center / catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆105Updated 7 months ago
Alternatives and similar repositories for catmap
Users that are interested in catmap are comparing it to the libraries listed below
Sorting:
- General purpose tools for high-throughput catalysis☆94Updated 10 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆119Updated last week
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆28Updated 9 months ago
- A grain boundary generation code☆66Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- ☆108Updated 2 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…☆70Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆125Updated 6 months ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- New ASE compliant Python interface to VASP☆129Updated 2 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- Python Cp2k interface☆95Updated 2 years ago
- Python interface for VASP☆83Updated last week
- Constant potential method in LAMMPS☆49Updated last year
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 8 months ago
- The Materials Project Workshop Curriculum☆114Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A Python library and command line interface for automated free energy calculations☆76Updated 3 weeks ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆110Updated 10 months ago
- ☆68Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆160Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- Derivative structure enumeration library☆71Updated 5 months ago
- Python tools to handle CP2K output files☆39Updated this week