sparks-baird / xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
☆37Updated last year
Alternatives and similar repositories for xtal2png:
Users that are interested in xtal2png are comparing it to the libraries listed below
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- ☆16Updated 7 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated this week
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆41Updated 7 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆41Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Mirror of http://zeoplusplus.org/☆9Updated 6 years ago
- python workflow toolkit☆37Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 10 months ago
- Active Learning for Machine Learning Potentials☆54Updated 10 months ago
- ☆25Updated 11 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆22Updated 2 months ago
- Original implementation of CSPML☆24Updated 3 months ago
- A text-guided diffusion model for crystal structure generation☆37Updated 2 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last month
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆27Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last week
- ☆21Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- Basic sanity checks for MOFs.☆26Updated last year
- The Element Movers Distance for chemical composition similarity☆34Updated 3 weeks ago
- ☆66Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆36Updated 2 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 9 months ago