WMD-group / SMACT_workflowsLinks
Computational experiments using SMACT for materials design
☆11Updated 5 years ago
Alternatives and similar repositories for SMACT_workflows
Users that are interested in SMACT_workflows are comparing it to the libraries listed below
Sorting:
- A collection of crystal structures from first-principles simulations☆34Updated 5 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆36Updated 9 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A general forcefield for phonon properties of metal-organic frameworks☆13Updated 4 years ago
- ☆23Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Updated 9 years ago
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 4 months ago
- quick analysis of vasp calculation☆36Updated last year
- ☆42Updated 7 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Site-Occupation Disorder☆42Updated 4 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 10 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 3 weeks ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆23Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 9 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Generate random alloys and compute various properties☆57Updated 8 months ago
- ☆26Updated 7 months ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Defect analysis modules for pymatgen☆53Updated this week
- Some ongoing projects in Zhu's group☆28Updated last year