Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆123Jul 20, 2026Updated this week
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstructi…☆15Sep 23, 2025Updated 9 months ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- A graphical user interface for LobsterPy☆20Nov 8, 2025Updated 8 months ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆196Dec 9, 2025Updated 7 months ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- atomate2 is a library of computational materials science workflows☆329Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆271Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 13, 2026Updated last week
- Band structure unfolding made easy!☆67Jul 6, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆47Jul 7, 2026Updated 2 weeks 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.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 5 months ago
- Code for automated fitting of machine learned interatomic potentials.☆152Jul 14, 2026Updated last week
- A simple, robust and flexible just-in-time job management framework in Python.☆184Jul 6, 2026Updated 2 weeks ago
- ☆75Jun 17, 2026Updated last month
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Library for Crystal Symmetry in Rust☆76Updated this week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years ago
- 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.
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆191Jul 2, 2026Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 7 months ago
- A python library for calculating materials properties from the PES☆148Jul 10, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 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.
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Electronic transport properties from first-principles calculations☆164Jul 13, 2026Updated last week
- Machine-learning-driven VASP interface using MACE potentials☆50Jul 10, 2026Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated 3 weeks ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆42Jun 10, 2026Updated last month
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago