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 months ago
- ☆35Updated 3 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated 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
- An ecosystem for digital reticular chemistry☆52Updated last year
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆65Updated last month
- ☆34Updated last year
- A text-guided diffusion model for crystal structure generation☆71Updated 6 months ago
- DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement☆29Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- AlabOS: Managing the workflows in the Autonomous lab☆46Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- ☆10Updated 6 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- Mirror of http://zeoplusplus.org/☆12Updated 7 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆79Updated 5 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- MODNet: a framework for machine learning materials properties☆103Updated 7 months ago
- The architector python package - for 3D metal complex design. C22085☆74Updated 2 weeks ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- A software for automating materials science computations☆33Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆117Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- Split a MOF into its building blocks.☆24Updated 3 years ago
- ☆23Updated 3 years ago