zhubonan / airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆16Updated 8 months ago
Alternatives and similar repositories for airsspy:
Users that are interested in airsspy are comparing it to the libraries listed below
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 3 weeks ago
- python workflow toolkit☆37Updated last week
- Phonons from ML force fields☆17Updated 3 weeks ago
- ☆18Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Band structure unfolding made easy!☆45Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆65Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Defect analysis modules for pymatgen☆45Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 6 months ago
- ☆17Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- A python library for calculating materials properties from the PES☆70Updated 2 months ago
- Tutorial to learn basic features of atomate2☆13Updated 4 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…☆17Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 6 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆17Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆40Updated this week
- Compute neighbor lists for atomistic systems☆36Updated this week
- Tools for machine learnt interatomic potentials☆21Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago