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:
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆72Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Generate random alloys and compute various properties☆63Updated last year
- ☆36Updated 6 years ago
- ☆15Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 3 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆22Updated last month
- LASP python library including scripts and auto-NNtrain workflow☆20Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- potfit force-matching code☆42Updated last year
- 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☆15Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated last week
- ☆21Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 5 months ago
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆35Updated last week
- Generating Deep Potential with Python☆70Updated last week
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- ☆24Updated 2 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆47Updated 2 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago