rosenbrockc / polyaLinks
Python and Fortran Numerical Implementations of the Polya Enumeration Theorem
☆12Updated 9 years ago
Alternatives and similar repositories for polya
Users that are interested in polya are comparing it to the libraries listed below
Sorting:
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- ☆21Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆73Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A tool for calculating distortion parameters in coordination complexes.☆19Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- A module for ASE for elastic constants calculation.☆47Updated last month
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆19Updated last month
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆37Updated 2 weeks ago
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Updated last month
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- Computing representations for atomistic machine learning☆76Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Updated 2 years ago
- python workflow toolkit☆43Updated last month