tinaw / pyFDMNESLinks
python wrapper for fdmnes data input/output
☆13Updated 4 years ago
Alternatives and similar repositories for pyFDMNES
Users that are interested in pyFDMNES are comparing it to the libraries listed below
Sorting:
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆15Updated 3 months ago
- ☆20Updated 2 years ago
- ☆23Updated last week
- Open Computational Chemistry in C++☆21Updated 3 weeks ago
- Generator of polynomial machine learning potentials☆18Updated this week
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆41Updated last year
- Automated DFT Input File Generator using wxDragon☆15Updated 2 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A package for plotting and manipulating 1D spectra☆12Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆14Updated 9 months ago
- ☆17Updated last year
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- ☆12Updated 3 weeks ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated last week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Updated last year
- GUI4dft - first free SIESTA oriented GUI☆27Updated 2 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- BerkeleyGW python☆32Updated 3 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- ☆30Updated last month
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Multipurpose ab initio MD program.☆11Updated 3 weeks ago