henniggroup / gasp
Genetic Algorithm for Structure and Phase Prediction
☆20Updated 8 years ago
Alternatives and similar repositories for gasp:
Users that are interested in gasp are comparing it to the libraries listed below
- ☆20Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆15Updated 7 years ago
- ☆18Updated 2 months ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated last month
- Quick tools for materials chemistry☆15Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆13Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 11 months ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆18Updated 6 years ago
- ☆25Updated 2 months ago
- TDEP Tutorials☆24Updated 2 months ago
- Crsytal simulation tools☆10Updated last week
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆12Updated 4 years ago
- quick analysis of vasp calculation☆35Updated 8 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- ☆16Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- ☆10Updated last year
- ☆11Updated 5 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated last year
- Tutorial files for alamode☆12Updated 6 months ago
- ☆18Updated 6 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆15Updated last month