snu-micc / StructLLMLinks
Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models
☆12Updated 11 months ago
Alternatives and similar repositories for StructLLM
Users that are interested in StructLLM are comparing it to the libraries listed below
Sorting:
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆23Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 3 weeks ago
- Python interface for the zeo++ package☆15Updated 5 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆17Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated 11 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆35Updated 3 years ago
- ☆25Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 8 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆28Updated 3 weeks ago
- A RL framework for Crystal Structure Generation using GRPO☆37Updated last month
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆40Updated 2 months ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 4 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago