Python package to analyse electron density & electrostatic potential grids
☆92Jan 10, 2026Updated 9 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 collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 7 months ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Thermodynamic Phase Diagram Generator☆61Mar 5, 2022Updated 4 years ago
- Some VASP scripts☆12Oct 9, 2012Updated 14 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
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated last month
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years 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 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Manipulating VASP files with Python.☆303May 15, 2026Updated 5 months 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
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last month
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- ☆79Jun 17, 2026Updated 4 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Software to study polarization and topological properties of crystalline solids☆31Oct 17, 2026Updated 2 weeks ago
- ☆43Oct 24, 2026Updated last week
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A Python library for transforming structures by performing atomic substitutions.☆12Jul 9, 2018Updated 8 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆261Sep 3, 2026Updated last month
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Solvation model for the plane wave DFT code VASP.☆181Oct 1, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆82Oct 8, 2024Updated 2 years ago
- Julia codes to play with Phonons☆25Nov 7, 2018Updated 7 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆190Jan 7, 2026Updated 9 months ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 9 years ago
- ☆32Dec 27, 2024Updated last year
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Nov 15, 2015Updated 10 years ago