Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk
☆15Feb 28, 2011Updated 15 years ago
Alternatives and similar repositories for gpaw
Users that are interested in gpaw are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calcula…☆28Feb 4, 2026Updated last month
- A lite tool for monitoring convergence in VASP relaxation☆17Jul 4, 2024Updated last year
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- Course on topology in condensed matter☆10Apr 19, 2016Updated 9 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- ☆12Feb 28, 2020Updated 6 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- ☆16Feb 27, 2020Updated 6 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Updated this week
- CME-ChatGPT Material Explorer☆23Jul 10, 2025Updated 8 months ago
- ☆20Jan 22, 2022Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20May 7, 2020Updated 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
- ☆19May 30, 2019Updated 6 years ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆12Jan 9, 2026Updated 2 months ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Open-source stochastic GW software☆13Apr 28, 2025Updated 10 months ago
- Tutorial notebook for symmetry features in ASE☆25Nov 21, 2019Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Data, in citable form, produced by the Coudert research group☆45Mar 5, 2026Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated 2 months ago
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Feb 24, 2026Updated last month
- Evaluate various supervised learning methods to predict cohesive energies of solids (kernel ridge regression is the best)☆11Jul 18, 2014Updated 11 years ago
- AtomGPT.org API Usage Examples Paper: https://arxiv.org/abs/2512.11935 Docs: https://atomgptlab.github.io/agapi/☆29Mar 10, 2026Updated 2 weeks ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- ☆26Feb 3, 2026Updated last month
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- ☆31Dec 4, 2022Updated 3 years ago
- ☆10Mar 29, 2023Updated 2 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago