Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆22Nov 7, 2026Updated this week
Alternatives and similar repositories for airsspy
Users that are interested in airsspy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- ☆18Mar 24, 2025Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- ☆12Sep 16, 2024Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆79Oct 27, 2026Updated last week
- 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.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆55Sep 11, 2026Updated last month
- ☆12Sep 21, 2026Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Oct 29, 2026Updated last week
- A code to generate atomic structure with symmetry☆394Oct 26, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Code for automated fitting of machine learned interatomic potentials.☆165Updated this week
- ☆11Dec 10, 2023Updated 2 years ago
- MACE-Field - Fast and accurate machine learning interatomic potentials under an external electric field for predicting dielectric propert…☆33Sep 21, 2026Updated last month
- A simulation package of phonon-phonon interaction related properties☆171Updated this week
- train and use graph-based ML models of potential energy surfaces☆131Sep 22, 2026Updated last month
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 7 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- jobflow is a library for writing computational workflows.☆129Updated this week
- ☆45Updated this week
- 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.
- ☆13Sep 15, 2025Updated last year
- A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning inter-atomic potentials.☆11May 20, 2024Updated 2 years ago
- Reading binary files generated by CASTEP in Python☆15Oct 15, 2025Updated last year
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆22Jun 27, 2024Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆63Oct 6, 2026Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆16Jul 31, 2026Updated 3 months ago
- Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.☆11May 16, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆14Mar 19, 2025Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Oct 29, 2026Updated last week
- A code for generating irreducible site-occupancy configurations☆56Dec 19, 2023Updated 2 years ago
- ☆16Oct 1, 2023Updated 3 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- Terminal based crystal structure viewer☆16Jun 19, 2026Updated 4 months ago