rileyhickman / atlas
Bayesian optimization for chemistry
☆14Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for atlas
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- ☆9Updated 7 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated last week
- Tutorials for using the pymatgen library☆15Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last month
- ☆20Updated 3 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆12Updated last month
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆24Updated this week
- A graph database tool for experimental data in materials science and chemistry.☆16Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- ☆18Updated 3 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated 9 months ago
- Software for evaluating pareto-optimal synthesis pathways☆22Updated 5 months ago
- A software for automating materials science computations☆30Updated 4 months ago
- ☆17Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 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
- ☆16Updated 6 months ago
- A fully featured ASE calculator for xTB☆13Updated last month
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated last year
- Alchemical machine learning interatomic potentials☆13Updated 2 weeks ago
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated last year
- Tools for machine learnt interatomic potentials☆18Updated this week
- ☆24Updated last week
- ☆19Updated last year
- ☆10Updated 2 months ago