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
- TDEP Tutorials☆26Updated last week
- ☆20Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 8 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- ☆18Updated 6 years ago
- ☆14Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- ☆19Updated 3 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Calculate 3rd order elastic constant.☆13Updated 2 weeks ago
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- Quick tools for materials chemistry☆16Updated 10 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- cif2cell compatible with Python 3+☆11Updated 2 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
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- ☆11Updated 5 years ago
- ☆11Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 10 months ago
- Codes for preparing/postprocessing CP2K input/output files☆9Updated 3 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- ☆25Updated 3 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- Crsytal simulation tools☆10Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year