A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning inter-atomic potentials.
☆11May 20, 2024Updated 2 years ago
Alternatives and similar repositories for CrySPR
Users that are interested in CrySPR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Nov 16, 2022Updated 3 years ago
- ☆13Jun 29, 2025Updated last year
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 3 months ago
- Benchmark metrics for crystal structure prediction☆15Aug 1, 2024Updated 2 years 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.
- Tools for Phono(3)py power users.☆38Oct 23, 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
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated last year
- ☆11Dec 10, 2023Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆53Aug 12, 2026Updated 2 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- Ball-and-stick crystal structure viewer for Python. Publication-quality vector output (SVG, PDF) and trajectory animations (GIF, MP4) via…☆21Sep 1, 2026Updated last month
- ☆20Oct 18, 2022Updated 4 years ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- ☆14Mar 19, 2025Updated last year
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated last month
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 2 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated 3 weeks ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Transfer learning repo☆11Feb 6, 2025Updated last year
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- ☆12Sep 21, 2026Updated last month
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 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
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Compressive sensing lattice dynamics☆31May 7, 2026Updated 5 months ago
- 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.
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- ☆12Nov 19, 2023Updated 2 years ago
- Lightweight diffusion transformer for crystalline materials discovery☆28Oct 4, 2026Updated 3 weeks ago
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆12Oct 7, 2026Updated 3 weeks ago
- ☆17Jul 23, 2026Updated 3 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow☆12Sep 21, 2024Updated 2 years ago