ab-initio nonadiabatic molecular dynamics program
☆119May 21, 2024Updated last year
Alternatives and similar repositories for Hefei-NAMD
Users that are interested in Hefei-NAMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Concentric Approximation - Non-adiabatic Coupling☆25Mar 9, 2026Updated 3 weeks ago
- Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping…☆31Mar 29, 2023Updated 3 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆271Updated this week
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Mar 4, 2026Updated 3 weeks ago
- An updated version of the VASP2WANNIER90v2 interface☆106Sep 19, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- The main branch of the Pyxaid code☆12May 12, 2017Updated 8 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆35Nov 2, 2021Updated 4 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Band unfolding for phonons☆62Oct 23, 2024Updated last year
- KPROJ: A Band Unfolding Program☆48Feb 6, 2025Updated last year
- ☆21Dec 8, 2022Updated 3 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆182Jan 7, 2026Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆24Mar 19, 2026Updated last week
- Solvation model for the plane wave DFT code VASP.☆172Oct 1, 2025Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Add on-site SOC to Wannier Hamiltonian.☆19Mar 24, 2021Updated 5 years ago
- Visualize vibrational modes from VASP calculations☆45Jan 20, 2025Updated last year
- band plot using python matplotlib☆181Oct 30, 2024Updated last year
- Electronic transport properties from first-principles calculations☆158Mar 16, 2026Updated 2 weeks ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆327Jun 9, 2025Updated 9 months ago
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆183Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Fix lattice component(s) during relaxation in VASP☆141Nov 27, 2025Updated 4 months ago
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 9 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆58Updated this week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Export Eigenvectors from Phonopy format to VESTA☆52Dec 24, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆83Aug 3, 2025Updated 7 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Jun 26, 2023Updated 2 years ago
- ☆26Feb 3, 2026Updated last month
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- A Python library for electronic structure pre/post-processing☆204Jan 29, 2026Updated 2 months ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 2 years ago