SUNCAT-Center / catmapLinks
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆108Updated 11 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☆96Updated 3 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- ☆70Updated 4 years ago
- ☆110Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆125Updated 2 weeks ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- Python Cp2k interface☆98Updated 3 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆115Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆168Updated last month
- Classical molecular simulation code☆141Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Constant potential method in LAMMPS☆52Updated 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…☆74Updated last year
- NO LONGER UPDATED. Use the official repository.☆84Updated 5 years ago
- Solvation model for the plane wave DFT code VASP.☆159Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆176Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆130Updated last week
- Tool to build force field input files for molecular simulation☆179Updated 6 months ago
- ☆39Updated 7 months ago
- Derivative structure enumeration library☆77Updated 10 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- Python package to aid materials design and informatics☆121Updated 2 weeks ago
- A grain boundary generation code☆74Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆158Updated 2 years ago
- cp2k postprocessing tools☆69Updated 3 months ago