WMD-group / PyTASER
Python package to simulate differential absorption spectra of crystals from first principles
☆30Updated 3 weeks ago
Alternatives and similar repositories for PyTASER:
Users that are interested in PyTASER are comparing it to the libraries listed below
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 9 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago
- ☆40Updated last week
- Python package to analyse the structural dynamics of perovskites☆41Updated 4 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Quick tools for materials chemistry☆17Updated 10 months ago
- Phonon for AiiDA☆19Updated last month
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated 11 months ago
- Generate symmetrized force constants☆21Updated last week
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆12Updated 5 years ago
- Library for Crystal Symmetry in Rust☆47Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- ☆11Updated last year
- A Basic Symmetry Module (Python)☆17Updated last week
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Official Repository of the Optados code☆21Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆20Updated 2 weeks ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- Band structure unfolding made easy!☆50Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- A collection of crystal structures from first-principles simulations☆31Updated 5 years ago
- Defect analysis modules for pymatgen☆48Updated last week