PytLab / scaks-hub
SCAKS-Hub: A flask-powered web app for micro-kinetics analysis
☆12Updated 5 years ago
Related projects: ⓘ
- LASP python library including scripts and auto-NNtrain workflow☆16Updated 10 months ago
- ☆22Updated 5 months ago
- ☆34Updated this week
- ASE interface for fully constant potential with VASP☆23Updated last month
- ☆13Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- ☆17Updated 5 years ago
- Amateurish molecular electronic structure program.(for linux)☆21Updated 7 years ago
- potfit force-matching code☆33Updated 7 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆21Updated last year
- ☆58Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Scanning probe microscopy simulation tools based on CP2K☆12Updated 10 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆21Updated 4 months ago
- ☆35Updated 4 years ago
- A script for calculating Fermi-Softness.☆13Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆29Updated 3 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆28Updated 8 months ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆16Updated last week
- GUI4dft - first free SIESTA oriented GUI☆22Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- ☆14Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆13Updated last month
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆52Updated 5 years ago
- A code to compute the radial distribution function☆19Updated 5 years ago
- ☆21Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆31Updated 2 months ago