Toolkit using the Atomistic Simulation Environment (ASE)
☆20May 7, 2020Updated 6 years ago
Alternatives and similar repositories for asetk
Users that are interested in asetk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scanning probe microscopy simulation tools based on CP2K☆15Jun 1, 2026Updated 3 weeks ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Pymatgen-based python script to extract density of states (DOS) and projected DOS from vasprun.xml file☆10Sep 10, 2025Updated 9 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Updated this week
- AiiDA Web API for data queries and workflow management.☆11Jun 17, 2026Updated last week
- ☆19Oct 24, 2018Updated 7 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Generate isosurface from density data☆14May 21, 2026Updated last month
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 3 years ago
- Learning Machine Learning☆14Aug 24, 2023Updated 2 years ago
- Assets for the 2017 Materials Project workshop☆22Nov 27, 2017Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk☆15Feb 28, 2011Updated 15 years ago
- A general parser for VASP☆15Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- dlePy☆10Dec 25, 2021Updated 4 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆20Jul 1, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆31Dec 23, 2023Updated 2 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- Materials Interface: methods in computational materials science☆26Mar 28, 2017Updated 9 years ago
- Mirror of http://zeoplusplus.org/☆14May 3, 2018Updated 8 years ago
- band plot using python matplotlib☆184Oct 30, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 4 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆60Jun 22, 2026Updated last week
- some toolkits for VASP☆35Apr 30, 2021Updated 5 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago
- Python tool to manipulate Gaussian cube files☆49Jul 6, 2023Updated 2 years ago