itamblyn / scriptsLinks
☆18Updated 6 years ago
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below
Sorting:
- Quick tools for materials chemistry☆19Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Tracking citations of atomistic simulation engines☆24Updated this week
- 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
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- Tutorials showcasing various capabilities of Libra☆23Updated 3 weeks ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 4 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Electro-Chemical Optimizer☆12Updated 5 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- ☆18Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- 2017-09-26 Linux source.☆17Updated 3 years ago
- ☆22Updated 2 years ago
- 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)☆13Updated 4 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 weeks ago
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago