gmp007 / smatoolLinks
Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
☆20Updated 2 months ago
Alternatives and similar repositories for smatool
Users that are interested in smatool are comparing it to the libraries listed below
Sorting:
- Tutorials related to GPUMD☆31Updated 2 months ago
- ☆27Updated 2 years 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
- Defect analysis modules for pymatgen☆49Updated this week
- ☆44Updated 8 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- ASE interface for fully constant potential with VASP☆34Updated 8 months ago
- Python package to analyse the structural dynamics of perovskites☆43Updated 6 months ago
- ☆67Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆24Updated 4 years ago
- Band structure unfolding made easy!☆53Updated last week
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Updated 6 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
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- A collection of crystal structures from first-principles simulations☆33Updated 5 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- ☆26Updated 6 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆28Updated 9 months ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 3 weeks ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago