zhubonan / airsspyLinks
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆19Updated last month
Alternatives and similar repositories for airsspy
Users that are interested in airsspy are comparing it to the libraries listed below
Sorting:
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- python workflow toolkit☆43Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- Phonons from ML force fields☆23Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Library for Crystal Symmetry in Rust☆69Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- Defect analysis modules for pymatgen☆61Updated last week
- ☆17Updated 10 months ago
- ☆22Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆88Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- ☆41Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆92Updated 4 months ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- A python library for calculating materials properties from the PES☆130Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 3 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated this week