kaueltzen / LLM_Hackathon_2024
This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions of structures and their bonding properties.
☆9Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for LLM_Hackathon_2024
- ☆20Updated 6 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆12Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated this week
- ☆14Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆25Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- ☆25Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆22Updated 5 months ago
- A software for automating materials science computations☆30Updated 4 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆39Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 7 months ago
- ☆20Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- ☆15Updated 7 years ago
- Python interface for the zeo++ package☆9Updated 3 months ago
- ☆24Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- A fully featured ASE calculator for xTB☆13Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- ☆19Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆18Updated last month
- ☆17Updated 2 weeks ago
- Basic sanity checks for MOFs.☆22Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆24Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆14Updated 9 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…☆17Updated 4 months ago
- ☆31Updated 4 years ago
- Charge equilibration method for crystal structures☆10Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year