materials-data-facility / llm-hackathon
☆9Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for llm-hackathon
- 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
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- An overview over chemical datasets and where to find them☆17Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 3 weeks ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last month
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- ☆17Updated last week
- A fully featured ASE calculator for xTB☆13Updated last month
- A template for Python packages. Developed by the @quantum-accelerators☆13Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆24Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- ☆24Updated last week
- Jupyter Book source files for 2022 MSD summer research internship.☆12Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Bayesian optimization for chemistry☆14Updated 8 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- ☆20Updated 2 weeks ago
- Tutorials for using the pymatgen library☆15Updated last month
- Training and evaluating machine learning models for atomistic systems.☆18Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆12Updated last month
- A graph database tool for experimental data in materials science and chemistry.☆16Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆15Updated last month
- ☆10Updated 4 years ago
- A software for automating materials science computations☆30Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆24Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago