AccelerationConsortium / awesome-self-driving-labs
A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accelerate scientific discovery.
☆111Updated 3 weeks ago
Related projects: ⓘ
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆73Updated 2 months ago
- ☆60Updated 2 years ago
- ☆35Updated 5 months ago
- scalable molecular simulation☆116Updated last month
- Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-c…☆69Updated last week
- A benchmark dataset for polymer informatics.☆49Updated 3 years ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated last year
- Agent-based sequential learning software for materials discovery☆59Updated 7 months ago
- G-SchNet extension for SchNetPack☆45Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆59Updated 5 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆32Updated last week
- ☆14Updated 4 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆41Updated 3 weeks ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆68Updated 5 months ago
- An open source Python framework for transition interface and path sampling calculations.☆103Updated 3 weeks ago
- ☆123Updated 5 months ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆74Updated last year
- ☆79Updated last week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆34Updated 3 weeks ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆40Updated 3 months ago
- eChem: Jupyter book on theoretical chemistry☆85Updated last week
- ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software packa…☆20Updated last year
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- A Python package for calculating molecular features☆161Updated 7 months ago
- ☆26Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆91Updated last month
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆81Updated last week
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications]☆49Updated this week