Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
☆10Feb 11, 2021Updated 5 years ago
Alternatives and similar repositories for ARCHIVED-dfttk-20210211
Users that are interested in ARCHIVED-dfttk-20210211 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Scripts to calculate elastic properties from a set of strained structures☆21Jul 3, 2024Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 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.
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- 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
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- An API btw Quantum ESPRESSO and Python☆21Jan 28, 2022Updated 4 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated last month
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 3 years ago
- CP2K containers☆17Aug 19, 2025Updated 11 months 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.
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Updated this week
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- A general parser for VASP☆16Updated this week
- some toolkits for VASP☆35Apr 30, 2021Updated 5 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 5 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 7 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- ☆18Jul 29, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 2 years ago
- A software to calculate thermal conductivity quickly and accurately☆39Feb 20, 2020Updated 6 years ago
- Official Repository of the Optados code☆25Nov 14, 2025Updated 9 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆26Nov 12, 2024Updated last year
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27May 8, 2026Updated 3 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 7 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 3 years ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆19May 13, 2025Updated last year
- python interface to isotropy☆18Aug 12, 2020Updated 6 years ago