A RL framework for Crystal Structure Generation using GRPO
☆63May 14, 2026Updated 2 months ago
Alternatives and similar repositories for chemeleon2
Users that are interested in chemeleon2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆27Sep 15, 2025Updated 10 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.
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Intelligent Scientific Agent for Materials Design☆24Jun 29, 2026Updated 3 weeks ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- materials science related animations☆13Jan 9, 2025Updated last year
- Compute neighbor lists for atomistic systems☆83Updated this week
- ☆20Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- ☆18Feb 26, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Library for Crystal Symmetry in Rust☆76Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- ☆12Updated this week
- ☆17Updated this week
- A python library for calculating materials properties from the PES☆148Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆111Jun 5, 2026Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆31Sep 28, 2020Updated 5 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆51May 28, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆329Updated this week
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- ☆20Nov 19, 2025Updated 8 months ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆52Jun 30, 2026Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- Torch-native, batchable, atomistic simulations.☆478Updated this 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.
- Tools for machine learnt interatomic potentials☆49Jul 18, 2026Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 2026Updated 3 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆174Apr 14, 2025Updated last year
- Flow matching for accelerated simulation of atomic transport☆68Oct 17, 2025Updated 9 months ago
- Machine-learning-driven VASP interface using MACE potentials☆50Jul 10, 2026Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- Generate symmetrized force constants☆29Updated this week