sblisesivdin / gpaw-toolsView external linksLinks
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
☆27Feb 4, 2026Updated last week
Alternatives and similar repositories for gpaw-tools
Users that are interested in gpaw-tools are comparing it to the libraries listed below
Sorting:
- Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk☆15Feb 28, 2011Updated 14 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- A user friendly solver with GUI for 1D quantum problem and QCL simulation☆15Feb 13, 2025Updated last year
- ☆16Jul 7, 2024Updated last year
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Jan 6, 2026Updated last month
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 5 years ago
- Machine Learning for High Entropy Alloy☆17Aug 11, 2020Updated 5 years ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Jan 18, 2021Updated 5 years ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- A module for ASE for elastic constants calculation.☆47Jan 5, 2026Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Generate random alloys and compute various properties☆66Jan 29, 2026Updated 2 weeks ago
- ☆12Jan 5, 2026Updated last month
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Feb 6, 2025Updated last year
- A PyTorch-based suite of deep unsupervised clustering algorithms☆13Jun 29, 2024Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 4 months ago
- Open-source stochastic GW software☆13Apr 28, 2025Updated 9 months ago
- A FastAPI project template with frontend, authentication, authorization, CRUD, documentation, and testing.☆10Aug 27, 2021Updated 4 years ago
- A quick hack for adjoint gradient computations with MEEP.☆10Aug 20, 2020Updated 5 years ago
- 1D and 3D Numerical Thermo-conduction Simulation of Solid☆11Feb 24, 2021Updated 4 years ago
- A Flexible Tool for EM-Radiation-emitting Semiconductor Heterostructure Optimization using Quantum models☆11Nov 3, 2020Updated 5 years ago
- An introduction course about scientific computing and research for the first year undergraduates taught at Fudan University.☆10Nov 6, 2025Updated 3 months ago
- Thermodynamics of solids in the quasiharmonic approximation.☆38Jan 3, 2026Updated last month
- A many-body extension of the FLARE code.☆38Feb 27, 2022Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Feb 1, 2026Updated last week
- Repository with material used in the Adaptive Signal Processing course (PPgEE-UFCG).☆12Dec 18, 2025Updated last month
- Matlab -> lumerical interface☆13Oct 24, 2024Updated last year
- Maze Solver built with python. Using DFS, BFS, Dijkstra, A* Star.☆12Dec 1, 2022Updated 3 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Oct 20, 2025Updated 3 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- ☆12Jun 18, 2025Updated 7 months ago
- Scripts for Digital Design flow control.☆16Oct 30, 2025Updated 3 months ago
- High-throughput workflows to calculate surface energies of solids.☆11Jun 24, 2024Updated last year
- LAMMPS code for stacking fault energy calculation☆11Sep 23, 2020Updated 5 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago