Python package to analyse electron density & electrostatic potential grids
☆91Jan 10, 2026Updated 8 months ago
Alternatives and similar repositories for MacroDensity
Users that are interested in MacroDensity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)☆20Sep 10, 2017Updated 9 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 5 months ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last week
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Feb 3, 2024Updated 2 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- ☆78Jun 17, 2026Updated 3 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Sep 1, 2026Updated 3 weeks ago
- ☆23Jul 23, 2019Updated 7 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated last month
- 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.
- Heavyweight plotting tools for ab initio calculations☆260Sep 3, 2026Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆54Aug 12, 2026Updated last month
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- Manipulating VASP files with Python.☆302May 15, 2026Updated 4 months ago
- Thermodynamic Phase Diagram Generator☆61Mar 5, 2022Updated 4 years ago
- ☆43Sep 14, 2026Updated last week
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 8 months ago
- ☆62Jul 19, 2022Updated 4 years 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.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆293Updated this week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆167Apr 22, 2026Updated 5 months ago