Vizualisation of Atomic Contributions to Phonon Modes
☆13Nov 6, 2024Updated last year
Alternatives and similar repositories for AtomicContributions
Users that are interested in AtomicContributions are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 4 years ago
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- Script to generate distorted perovskite structures☆13Updated this week
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- VASP Electronic Structure Tool☆10May 11, 2021Updated 5 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 7 years ago
- ☆24Dec 8, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 6 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 9 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆20Updated this week
- Blender extensions for illustrations of phonons☆71Mar 6, 2019Updated 7 years ago
- ☆13Apr 12, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆16Sep 5, 2023Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆22Aug 2, 2023Updated 3 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- The TB2J interface to OpenMX.☆11Apr 7, 2026Updated 6 months ago
- Examples for the TB2J code☆23Oct 9, 2025Updated last year
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Calculating thermal conductivity based on the dump of MD simulation☆11Dec 16, 2025Updated 10 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated 2 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆30Feb 8, 2020Updated 6 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 last year
- ☆10Sep 26, 2025Updated last year