Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
☆34Oct 22, 2026Updated last week
Alternatives and similar repositories for xtalmet
Users that are interested in xtalmet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- diffusion models for material generation☆15May 14, 2026Updated 5 months ago
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 2 weeks ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- A RL framework for Crystal Structure Generation using GRPO☆73May 14, 2026Updated 5 months ago
- A Python module implemented in Rust for Phonopy☆11Oct 2, 2026Updated 3 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.
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆28Sep 15, 2025Updated last year
- Molecular crystal structure prediction with flow matching and RL☆11Oct 9, 2026Updated 3 weeks ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆82May 30, 2025Updated last year
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- Lightweight diffusion transformer for crystalline materials discovery☆28Oct 4, 2026Updated 3 weeks ago
- Descriptors (isometry invariants) of crystals based on geometry.☆44Sep 6, 2026Updated last month
- 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.
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Updated this week
- ☆14Mar 19, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- JAX implementation of the NequIP neural network interatomic potential☆18Feb 24, 2026Updated 8 months ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- materials science related animations☆13Jan 9, 2025Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)☆186Updated this week
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆60Jun 30, 2026Updated 3 months ago
- ☆22Updated this week
- Intelligent Scientific Agent for Materials Design☆24Sep 1, 2026Updated last month
- ☆22Oct 13, 2026Updated 2 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- ☆24Mar 18, 2024Updated 2 years ago
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC