Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models
☆13Feb 19, 2025Updated last year
Alternatives and similar repositories for StructLLM
Users that are interested in StructLLM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆34Feb 17, 2022Updated 4 years ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months 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.
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 11 months ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆29Mar 8, 2025Updated last year
- ☆12Sep 26, 2026Updated last week
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆15Sep 4, 2025Updated last year
- A benchmark for Large Atomistic Models☆20Updated this week
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆13Oct 18, 2025Updated 11 months ago
- ☆15Dec 2, 2022Updated 3 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- ☆18Sep 29, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Reproduction of CGCNN for predicting material properties☆29Sep 11, 2026Updated 3 weeks ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆45Feb 10, 2026Updated 7 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆34Jul 28, 2025Updated last year
- A Generative Diffusion Model for Crystal Symmetry☆29Apr 13, 2026Updated 5 months ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆20Jul 14, 2026Updated 2 months ago
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 2 months ago
- The official code respository for "Rethinking the role of frames for SE(3)-invariant crystal structure modeling" (ICLR 2025)☆21Oct 16, 2025Updated 11 months ago
- Lightweight diffusion transformer for crystalline materials discovery☆27Updated this week
- 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.
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Dec 17, 2025Updated 9 months ago
- ☆17Jul 23, 2026Updated 2 months ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated 4 months ago
- ☆15Jul 21, 2026Updated 2 months ago
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated 4 months ago
- ☆17Apr 22, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years 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 Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Sep 1, 2026Updated last month
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Feb 15, 2026Updated 7 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- Official repository for CrystalX, a geometric deep learning system for routine single-crystal structure analysis.☆28Apr 25, 2026Updated 5 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 10 months ago
- byteff source code☆88Sep 23, 2026Updated 2 weeks ago