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 last month
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- ☆34Updated 2 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Alchemical machine learning interatomic potentials☆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
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- A software for automating materials science computations☆33Updated last month
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 3 weeks ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆76Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- ☆19Updated 8 years ago
- DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement☆28Updated 2 weeks ago
- ☆34Updated last year