Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
☆20Jun 15, 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:
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆51Nov 4, 2025Updated 7 months ago
- ☆17Mar 24, 2025Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆75Apr 22, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jun 1, 2026Updated 2 weeks ago
- 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.
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated last month
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Apr 21, 2026Updated last month
- A simulation package of phonon-phonon interaction related properties☆164Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated last year
- ☆12Jun 8, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 3 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆19Nov 28, 2023Updated 2 years ago
- ☆11Sep 16, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Jun 5, 2026Updated last week
- ☆16Oct 1, 2023Updated 2 years ago
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated 2 weeks ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 3 months ago
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Nov 3, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- A code to generate atomic structure with symmetry☆376Jun 11, 2026Updated last week
- Library for Crystal Symmetry in Rust☆75Updated this week
- Official Repository of the Optados code☆25Nov 14, 2025Updated 7 months ago
- scalable molecular simulation☆142Apr 28, 2026Updated last month
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Defect analysis modules for pymatgen☆66Updated this week
- ☆10Sep 26, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- The Wren sits on its Roost in the Aviary.☆64Apr 12, 2026Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 2 years ago
- jobflow is a library for writing computational workflows.☆121Jun 8, 2026Updated last week
- A python library for calculating materials properties from the PES☆144Updated this week
- ☆12May 10, 2024Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated last month