Stars
2
Forks
1
Language
Python
Last Updated
May 12, 2024
Similar Repos
Repo | Language | Stars | Description | Updated At |
---|---|---|---|---|
Python | 19 | ase interface for Quantum Espresso | Jul 07, 2022 | |
Python | 2 | ASE interface for Quantum Espresso | Apr 23, 2024 | |
Jupyter Notebook | 2 | quantum espresso interface for pyiron based on ase | Jun 08, 2022 | |
HTML | 9 | Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE). | Apr 11, 2023 | |
Fortran | 3 | band unfolding using quantum espresso | Jun 16, 2022 | |
None | 11 | Demystify the undocumented Quantum ESPRESSO input/output | Jun 13, 2021 | |
Python | 45 | The official AiiDA plugin for Quantum ESPRESSO | Apr 24, 2023 | |
Python | 3 | The AiiDA plugin for Quantum ESPRESSO Pinball. | Nov 02, 2022 | |
Shell | 2 | Introduction to shell scripts and Quantum Espresso | Apr 17, 2022 | |
Jupyter Notebook | 52 | Notes and tutorials on density functional theory calculation using Quantum Espresso. | May 10, 2023 | |
Python | 3 | Automatic NVE simulation with Quantum Espresso and Aiida | Apr 03, 2023 | |
Python | 2 | AiiDA plugin for the Hubbard module of Quantum ESPRESSO | Apr 19, 2022 | |
Python | 2 | several supporting tools for Quantum-espresso and EPW calculation | Mar 03, 2023 | |
Python | 4 | Python wrapper for Quantum Espresso with automated routines and plotting. | Apr 17, 2022 | |
Fortran | 10 | Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp. | Jul 09, 2021 | |
Gnuplot | 10 | Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response | Apr 16, 2023 | |
Jupyter Notebook | 4 | Some python scripts for setting up and analyzing Quantum Espresso calculations. | Mar 08, 2023 | |
Python | 15 | Toolkit using the Atomistic Simulation Environment (ASE) | Feb 02, 2023 | |
C++ | 4 | SW Calculator is a desktop app that calculates S and W parameters of the doppler … | Jan 11, 2023 | |
Python | 121 | A distributed compute and database platform for quantum chemistry. | Apr 04, 2023 | |
C | 3 | Compute local minima and energy barriers of a landscape | Feb 25, 2022 | |
Jupyter Notebook | 7 | Library to implement the Variational Quantum Eigensolver (VQE) using hardware-efficient entangled measurements to estimate the … | Jul 08, 2022 | |
Python | 4 | Compute the energy spectra from a velocity vector field of a uniform computational domain using … | Mar 26, 2022 | |
Python | 18 | Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the … | Apr 11, 2023 | |
Tcl | 22 | a VMD plugin for binding affinity prediction using end-point free energy methods | Jan 16, 2023 | |
Python | 2 | General code to analyse the ACF.dat file from post-processing bader charge analysis of Quantum Espresso | Nov 08, 2022 | |
Python | 11 | A python utilities to handle with atomic structures and interfacing with common formats (xyz and … | Nov 28, 2022 | |
Python | 265 | A book on modeling materials using VASP, ase and vasp | Nov 28, 2022 | |
Jupyter Notebook | 4 | Leveraging quantum advantage to optimize distributed grids for energy security and sustainability. | Apr 07, 2022 | |
Jinja | 2 | Astronomy and High Energy Physics Interactive Analysis Facility on Compute Canada Cloud | May 18, 2022 | |
JavaScript | 2 | Platform for portfolio optimization using quantum and not quantum | Dec 14, 2022 | |
None | 3 | Perform Phonopy calculations using all of the calculators available in ASE. | May 12, 2023 | |
Jupyter Notebook | 9 | Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical … | Jan 16, 2023 | |
C++ | 11 | Tool to predict water molecules placement and energy in ligand binding sites | Apr 25, 2023 | |
Jupyter Notebook | 3 | Benchmarking simulated and physical quantum processing units using quantum and hybrid algorithms | Jan 30, 2024 | |
Python | 4 | Compute Vanishing points using RANSAC and rectify the image | Apr 12, 2023 | |
None | 2 | Compute Vanishing points using RANSAC and rectify the image | Apr 28, 2023 | |
Jupyter Notebook | 3 | TANABU uses quantum machine learning to predict energy grid failures and suggests maintenance based on … | May 06, 2023 | |
Python | 2 | Helper functions to annotate RDKit molecules using the output of ASE computations. | Jan 09, 2023 | |
Jupyter Notebook | 6 | Predict the needed energy using temperature and time data | Aug 27, 2021 | |
Java | 86 | Android Clean Architecture with MVP using Dagger2, RxJava and Espresso | May 13, 2023 | |
Java | 8 | Sample Android Application created using AndroidStudio that displays Google Compute Engine Instances and Disks using … | Jan 28, 2023 | |
Python | 3 | Code for the paper "Quantum Targeted Energy Transfer through Machine Learning Tools" by Iason Andronis … | Mar 01, 2023 | |
Python | 2 | Quantum Mechanics – Molecular Mechanics ( QMMM ) forcefield Reparamaterisation of the Binding site for … | Jun 16, 2022 | |
R | 2 | Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors | Aug 04, 2022 | |
Python | 4 | Quantum random numbers and quantum initialization for convolutional neural networks using PyTorch and Qiskit. | Jun 23, 2021 | |
Go | 4 | Energy management system using the EEBUS protocol | Jan 28, 2023 | |
Java | 2 | Testing android sample app with JUnit and Espresso using Hamcrest Matchers | Dec 28, 2017 | |
None | 61 | repository to share the quantum information and quantum computer articles | Oct 02, 2022 | |
Python | 2 | Unsupervised anomaly detection in the latent space of high energy physics events with quantum machine … | Mar 17, 2023 |