Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
☆29Aug 6, 2021Updated 4 years ago
Alternatives and similar repositories for IR
Users that are interested in IR are comparing it to the libraries listed below
Sorting:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆36Apr 19, 2024Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Mar 10, 2026Updated last week
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆124Oct 23, 2022Updated 3 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆181Jan 7, 2026Updated 2 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Blender extensions for illustrations of phonons☆68Mar 6, 2019Updated 7 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 10 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 2 months ago
- ☆12Mar 11, 2026Updated last week
- ☆10Sep 26, 2025Updated 5 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆106Apr 13, 2021Updated 4 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 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 …☆22Apr 30, 2025Updated 10 months ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- ☆18Jan 27, 2020Updated 6 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated last month