materials-discovery
There are 24 repositories under materials-discovery topic.
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
materialsvirtuallab/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
janosh/matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
CompRhys/aviary
The Wren sits on its Roost in the Aviary.
Asif-Iqbal-Bhatti/High-Entropy-Alloys
Generate random alloys and compute various properties
CompRhys/roost
Representation Learning from Stoichiometry
sparks-baird/mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
ziatdinovmax/SciLink
Connecting experimental materials science with computational modeling and literature analysis via LLM-powered agents
ml-evs/this-material-does-not-exist
Vote on whether you think predicted crystal structures could be synthesised
sparks-baird/CrabNet
Predict materials properties using only the composition information!
janosh/thermo
Data-driven risk-conscious thermoelectric materials discovery
hitarth64/quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
sparks-baird/nomad-examples
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
PhasesResearchLab/AMMap
Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models
ChrisWoodgate/BraWl
Thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques applied to the Bragg–Williams Hamiltonian
tilde-lab/optimade-client
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
sparks-baird/crabnet-hyperparameter
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
Robert-Forrest/evomatic
Evolutionary algorithm for development of glassy alloy materials
hitarth64/TherML
closed loop materials discovery using error correction learning
koerper/ExChem
Tool to search vast areas of chemical space for magnesium dissolution modulators.
mwolinska/QD4CSP
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
IsaiahSteinke/Heat-of-Formation
Capstone project for my Master's degree. In it, I developed some machine learning models to predict the heat of formation for materials containing 1–3 components.
romrawinjp/mn-mat-dis
Project page for "Physics-informed graph neural networks accelerating microneedle simulations towards novelty of micro-nano scale materials discovery" as a part of Romrawin Chumpu's master thesis and publication.
sailfish009/roost
Representation Learning from Stoichiometry