idocx / Atom2VecLinks
Atom2Vec: a simple way to describe atoms for machine learning
☆37Updated last year
Alternatives and similar repositories for Atom2Vec
Users that are interested in Atom2Vec are comparing it to the libraries listed below
Sorting:
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Materials Transformers☆25Updated 2 years ago
- A benchmark dataset for polymer informatics.☆84Updated 4 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆68Updated last month
- ☆35Updated 3 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Updated 2 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated 2 months ago
- ☆54Updated 3 months ago
- G-SchNet extension for SchNetPack☆63Updated last month
- Mirror of http://zeoplusplus.org/☆12Updated 7 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Predict materials properties using only the composition information!☆119Updated 2 years ago
- ☆35Updated 3 years ago
- tmQM dataset files☆61Updated 9 months ago
- The MOF website for property prediction and community engagement.☆38Updated 2 months ago
- Flow matching for accelerated simulation of atomic transport☆54Updated 2 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆100Updated last year
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- ☆15Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- ☆31Updated 4 years ago
- 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
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago