WMD-group / SMACT_workflowsLinks
Computational experiments using SMACT for materials design
☆11Updated 4 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 structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- A collection of crystal structures from first-principles simulations☆33Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years 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
- A general forcefield for phonon properties of metal-organic frameworks☆13Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 8 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆22Updated 2 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Updated 5 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 months 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
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 4 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- Band structure of bulk 2H-phase MoS2☆26Updated 3 years ago
- ☆20Updated last year
- 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
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- TDEP Tutorials☆30Updated 3 weeks ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Quick tools for materials chemistry☆17Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Electro-Chemical Optimizer☆11Updated 2 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago