itamblyn / scriptsLinks
☆19Updated 7 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
- ☆22Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆21Updated 4 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 6 months ago
- ☆15Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 11 months ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- cif2cell compatible with Python 3+☆12Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 3 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 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
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- Electro-Chemical Optimizer☆12Updated 8 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago