PytLab / scaks-hubLinks
SCAKS-Hub: A flask-powered web app for micro-kinetics analysis
☆12Updated 6 years ago
Alternatives and similar repositories for scaks-hub
Users that are interested in scaks-hub are comparing it to the libraries listed below
Sorting:
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- ☆69Updated 2 years ago
- ☆36Updated 5 years ago
- Generating Deep Potential with Python☆69Updated last week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆21Updated this week
- potfit force-matching code☆41Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆51Updated 11 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Automated DFT Input File Generator using wxDragon☆14Updated 2 years ago
- Defect analysis modules for pymatgen☆55Updated last week
- A code to compute the radial distribution function☆21Updated 6 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- add the influence of external field to REANN model☆25Updated last year
- ☆15Updated 2 years ago
- code for ZStruct-2☆14Updated last year