quantumNerd / Quantum-Espresso-Tutorial-2019-Projects
☆208Updated 4 years ago
Alternatives and similar repositories for Quantum-Espresso-Tutorial-2019-Projects:
Users that are interested in Quantum-Espresso-Tutorial-2019-Projects are comparing it to the libraries listed below
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆132Updated 3 weeks ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆232Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated this week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago
- band plot using python matplotlib☆161Updated 6 months ago
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆124Updated 6 months ago
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- A Python library for electronic structure pre/post-processing☆181Updated last week
- Electronic transport properties from first-principles calculations☆145Updated this week
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆167Updated last week
- A grain boundary generation code☆66Updated last year
- Fix lattice component(s) during relaxation in VASP☆117Updated 3 years ago
- New ASE compliant Python interface to VASP☆128Updated 2 years ago
- The Materials Project Workshop Curriculum☆114Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆105Updated 11 months ago
- 1D density functional theory code in Python☆132Updated last year
- Phonon code☆389Updated this week
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆115Updated 2 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆244Updated this week
- Useful scripts for VASP☆187Updated 3 years ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆81Updated 5 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆157Updated last week
- Visualise lattice vibrations☆93Updated 2 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 6 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆281Updated 3 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆205Updated last week
- i-PI: a universal force engine☆257Updated this week