zhubonan / airsspyLinks
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆19Updated last year
Alternatives and similar repositories for airsspy
Users that are interested in airsspy are comparing it to the libraries listed below
Sorting:
- python workflow toolkit☆40Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- ☆17Updated 4 months ago
- ☆23Updated last month
- Grand canonical optimization of grain boundary phases.☆26Updated 2 months ago
- Defect analysis modules for pymatgen☆52Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆43Updated last month
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A python library for calculating materials properties from the PES☆98Updated this week
- Library for Crystal Symmetry in Rust☆53Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆86Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 8 months ago
- ☆21Updated last year
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆25Updated 6 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated 3 weeks ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 8 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 2 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 3 weeks ago
- Tutorial to learn basic features of atomate2☆14Updated 10 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Phonons from ML force fields☆22Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 7 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Active Learning for Machine Learning Potentials☆56Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- The Wren sits on its Roost in the Aviary.☆58Updated 3 weeks ago
- A collection of files related to machine learning force fields☆21Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago