An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization strategy, enabling rapid, unbiased structure prediction across the full density range
☆12Jul 7, 2026Updated 3 months ago
Alternatives and similar repositories for BOMLIP-CSP
Users that are interested in BOMLIP-CSP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 11 months 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
- JAX implementation of the NequIP neural network interatomic potential☆18Feb 24, 2026Updated 8 months ago
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆12Apr 1, 2025Updated last year
- Universal PET models in JAX☆12Updated this week
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- ☆22Jul 3, 2026Updated 3 months ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- ☆12Oct 1, 2026Updated 3 weeks ago
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆36Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆22Oct 13, 2026Updated last week
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated last week
- Lightweight diffusion transformer for crystalline materials discovery☆28Oct 4, 2026Updated 3 weeks ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A benchmark for Large Atomistic Models☆20Oct 19, 2026Updated last week
- ☆18Feb 26, 2026Updated 8 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆29Nov 20, 2025Updated 11 months ago
- MACE_Osaka24 models☆30Apr 15, 2026Updated 6 months ago
- ☆20Oct 18, 2022Updated 4 years ago
- Genarris is a random molecular crystal structure generator.☆40Oct 4, 2026Updated 3 weeks ago
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 2 weeks ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 16, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Custom trained GRACE-OFFF models☆11Jun 2, 2026Updated 4 months ago
- 'Discovery and recovery of crystalline materials with property-conditioned transformers' Zoo☆20Oct 13, 2026Updated last week
- ☆12Mar 16, 2021Updated 5 years ago
- ☆12Jul 7, 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
- A lightweight Python package for calculating descriptors of chemical bonding and local electronic structure from Wannier functions.☆13Updated this week
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago