polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
☆14Mar 4, 2021Updated 5 years ago
Alternatives and similar repositories for Polypy
Users that are interested in Polypy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 6 months ago
- Analysing trajectories with chemfiles☆13Jan 6, 2023Updated 3 years ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆13Mar 1, 2022Updated 4 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Calculating electron-phonon couplings with DFTB.☆10Apr 1, 2026Updated 2 weeks ago
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 2 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 8 months ago
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated 9 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 5 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆15Feb 11, 2021Updated 5 years ago
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 3 months ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆14Nov 3, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 2 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Efficient Tool for THermodynamics Exploration via Relaxations (ETHER) has been developed to study the thermodynamics of magnetic spins (…☆19Apr 8, 2026Updated last week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 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 11 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last week
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Feb 28, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated 9 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 7, 2026Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Tutorial for Wannier2022☆16Apr 6, 2026Updated last week