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:
- Scripts to calculate elastic properties from a set of strained structures☆22Jul 3, 2024Updated 2 years ago
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 24, 2026Updated last week
- 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☆19Dec 18, 2022Updated 3 years ago
- A general parser for VASP☆16Oct 26, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 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
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- 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.☆18Oct 19, 2023Updated 3 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- CP2K containers☆17Aug 20, 2026Updated 2 months 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
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 3 years ago
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated 4 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Oct 23, 2026Updated last week
- ☆12Feb 28, 2020Updated 6 years ago
- ☆18Jul 29, 2026Updated 3 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 7 years ago
- Estimate the thermal conductivity using empirical models☆13Mar 19, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- some toolkits for VASP☆36Apr 30, 2021Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆15Aug 9, 2021Updated 5 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Thermodynamics of solids in the quasiharmonic approximation.☆39Apr 1, 2026Updated 7 months ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 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 3 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 10 months ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A software to calculate thermal conductivity quickly and accurately☆39Feb 20, 2020Updated 6 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- Official Repository of the Optados code☆25Nov 14, 2025Updated 11 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆13Oct 19, 2023Updated 3 years ago
- python interface to isotropy☆18Aug 12, 2020Updated 6 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 9 months ago