snu-micc / StructLLMLinks
Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models
☆12Updated 9 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 8 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆15Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆13Updated 10 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- ☆34Updated 3 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆16Updated 3 months ago
- CoRE-MOF as a Python package☆21Updated last year
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Twin-deep neural network for semi-supervised learning of materials properties☆12Updated 2 years ago
- ☆30Updated 4 years ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 7 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆33Updated last week
- ☆15Updated 2 years ago
- ☆25Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year