SUNCAT-Center / CatHub
Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.
☆28Updated 9 months ago
Alternatives and similar repositories for CatHub
Users that are interested in CatHub are comparing it to the libraries listed below
Sorting:
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- Constant potential method in LAMMPS☆49Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆48Updated 3 weeks ago
- A... M... L...☆47Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- ☆41Updated 6 years ago
- ☆58Updated 5 months ago
- Python tools to handle CP2K output files☆39Updated this week
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- ☆68Updated 4 years ago
- ☆37Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 2 weeks ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A Python library and command line interface for automated free energy calculations☆76Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- ☆108Updated 2 years ago
- ☆67Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆26Updated last month
- LAMMPS interface for phonon calculations using phonopy☆87Updated 8 months ago
- ☆26Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- Generating Deep Potential with Python☆66Updated last week