sparks-baird / mat_discoverLinks
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
☆45Updated last year
Alternatives and similar repositories for mat_discover
Users that are interested in mat_discover are comparing it to the libraries listed below
Sorting:
- The Wren sits on its Roost in the Aviary.☆61Updated 2 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- ☆35Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆66Updated last month
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- train and use graph-based ML models of potential energy surfaces☆118Updated last month
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆34Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Active Learning for Machine Learning Potentials☆63Updated last month
- A text-guided diffusion model for crystal structure generation☆72Updated 7 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆89Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- A software for automating materials science computations☆33Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement☆32Updated 2 weeks ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆34Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year