SUNCAT-Center / CatHubLinks
Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.
☆29Updated 11 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 week
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- ☆41Updated 6 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 4 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆22Updated this week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- ☆44Updated 8 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 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
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Constant potential method in LAMMPS☆50Updated last year
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- ☆54Updated 4 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Site-Occupation Disorder☆41Updated 2 months ago
- ☆49Updated 2 months ago
- ☆54Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago