zhubonan / airsspyLinks
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆19Updated this week
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
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- python workflow toolkit☆45Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- ☆21Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- ☆31Updated last week
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- The Wren sits on its Roost in the Aviary.☆61Updated last month
- Library for Crystal Symmetry in Rust☆58Updated last week
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- Defect analysis modules for pymatgen☆59Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- ☆17Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 2 weeks ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆40Updated 9 months ago