New version of dft-book for Quantum Espresso
☆48Mar 23, 2020Updated 6 years ago
Alternatives and similar repositories for dft-book-espresso
Users that are interested in dft-book-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:
- This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.☆16Jan 7, 2026Updated 2 months ago
- ☆15Feb 5, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Course repository for 06-623☆13Mar 31, 2020Updated 5 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆238Jul 31, 2020Updated 5 years ago
- Post-processing of electron-phonon coupling calculations from Abinit☆16Jan 6, 2021Updated 5 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Mar 21, 2026Updated last week
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆11Oct 19, 2023Updated 2 years ago
- Benchmark calculations with Quantum Espresso☆15Sep 25, 2024Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ase interface for Quantum Espresso☆69Feb 22, 2020Updated 6 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- New ASE compliant Python interface to VASP☆147Jan 31, 2026Updated last month
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- 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
- ☆11Nov 3, 2019Updated 6 years ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆21Feb 15, 2026Updated last month
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ☆29Nov 4, 2024Updated last year
- Chemical intuition for surface science in a package.☆57Mar 17, 2026Updated last week
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated last month
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- ☆42Mar 14, 2026Updated 2 weeks ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆13Mar 17, 2019Updated 7 years ago
- ☆16Dec 17, 2024Updated last year
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- The course materials for "Machine Learning in Chemistry 101"☆87Oct 19, 2020Updated 5 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44Mar 6, 2026Updated 3 weeks ago