A Large Language Model of the CIF format for Crystal Structure Generation
☆160Mar 16, 2026Updated 3 months ago
Alternatives and similar repositories for CrystaLLM
Users that are interested in CrystaLLM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆172Apr 14, 2025Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆142Mar 3, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A text-guided diffusion model for crystal structure generation☆79May 30, 2025Updated last year
- Graph deep learning library for materials☆555Updated this week
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆237Jun 20, 2026Updated last week
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆20Nov 3, 2025Updated 7 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆371Aug 14, 2024Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆327Aug 25, 2025Updated 10 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆330Apr 7, 2025Updated last year
- 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.
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆389Feb 19, 2026Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆119Mar 9, 2026Updated 3 months ago
- Text-based modeling of materials.☆36Mar 12, 2026Updated 3 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆185Oct 29, 2024Updated last year
- Python interface for the zeo++ package☆18Jun 1, 2026Updated last month
- Automatic generation of crystal structure descriptions.☆138Jun 15, 2026Updated 2 weeks ago
- A repository for the LLM-Prop implementation☆57Jan 31, 2026Updated 5 months ago
- FAIR Chemistry's library of machine learning methods for chemistry☆2,169Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆253Updated this week
- A Foundation Model for Crystal Structure Generation and Prediction☆146Mar 31, 2026Updated 3 months ago
- A python library for calculating materials properties from the PES☆147Jun 22, 2026Updated last week
- Matbench: Benchmarks for materials science property prediction☆207Aug 20, 2024Updated last year
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆570Jun 17, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆878Sep 6, 2021Updated 4 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆131Feb 5, 2025Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆45May 14, 2026Updated last month
- 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.
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- ☆36Sep 18, 2025Updated 9 months ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- The Wren sits on its Roost in the Aviary.☆64Apr 12, 2026Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆34Sep 4, 2024Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year