ase interface for Quantum Espresso
☆22Feb 27, 2021Updated 5 years ago
Alternatives and similar repositories for ase-espresso
Users that are interested in ase-espresso are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ase interface for Quantum Espresso☆69Feb 22, 2020Updated 6 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- General post-processing scripts used for my research☆18Apr 17, 2018Updated 8 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Feb 3, 2024Updated 2 years ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 8 years ago
- 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 fortran package and library for continuum embedding calculations in materials and molecules☆21Jul 6, 2026Updated 3 weeks ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆19Jun 23, 2015Updated 11 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 10 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆68Jul 21, 2026Updated last week
- A rehaul of the glosim code, adding new features and removing many unused ones.☆11Aug 13, 2020Updated 5 years ago
- Course materials for NANO 106 - Crystallography of Materials☆36Feb 19, 2026Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Updated this week
- 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.
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- ☆11Jun 23, 2026Updated last month
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 4 years ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 2 months ago
- New version of dft-book for Quantum Espresso☆48Mar 23, 2020Updated 6 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46May 16, 2018Updated 8 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- python module to manipulate text, strings and list of strings☆21May 10, 2022Updated 4 years ago
- A toolkit for visualizations in materials informatics.☆321Jul 11, 2026Updated 2 weeks ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- ☆15Feb 19, 2025Updated last year
- Python program for aggregation and reaction☆23Jul 5, 2026Updated 3 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 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.
- An API btw Quantum ESPRESSO and Python☆21Jan 28, 2022Updated 4 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- A Python/Fortran order parameter analysis library☆14Dec 22, 2020Updated 5 years ago
- The Bond valence site energy calculator☆26Aug 21, 2025Updated 11 months ago
- The ParaView Tutorial LaTeX document☆13May 11, 2015Updated 11 years ago
- Official mirror of Quantum ESPRESSO☆48Jan 27, 2018Updated 8 years ago
- Public repository for the Search Engineering course taught by Grant Ingersoll and Dave Anderson. Available at https://corise.com/course/s…☆17Dec 10, 2023Updated 2 years ago