lantunes / skipatom
Distributed representations of atoms, inspired by the Skip-gram model
☆24Updated last year
Related projects: ⓘ
- Charge equilibration method for crystal structures☆9Updated last year
- Generative deep learning model for inorganic materials☆15Updated last year
- ☆18Updated 2 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.☆34Updated 11 months ago
- Alchemical machine learning interatomic potentials☆12Updated 4 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 2 years ago
- ☆24Updated 10 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆37Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 3 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆31Updated last week
- open data sets for machine learning pertaining to porous materials☆23Updated 9 months ago
- Sparse Gaussian Process Potentials☆27Updated 2 months ago
- ☆15Updated 2 years ago
- Inorganic Reaction Prediction☆12Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆12Updated last year
- An ecosystem for digital reticular chemistry☆43Updated last week
- A Python package for adding uncertainties to neural network models of chemical systems.☆22Updated 2 years ago
- ☆15Updated 7 years ago
- Moment Invariants Local Atomic Descriptor☆30Updated last month
- Original implementation of CSPML☆18Updated 2 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated last year
- Tutorial exercises for the OPTIMADE API☆14Updated 11 months ago
- ☆30Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- ☆20Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 3 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated last month
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 2 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago