CederGroupHub / SynthesisSimilarityLinks
☆31Updated 2 years ago
Alternatives and similar repositories for SynthesisSimilarity
Users that are interested in SynthesisSimilarity are comparing it to the libraries listed below
Sorting:
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- ☆34Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated 3 weeks ago
- A text-guided diffusion model for crystal structure generation☆68Updated 5 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- Original implementation of CSPML☆28Updated 10 months ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 7 months ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated 3 weeks ago
- The Wren sits on its Roost in the Aviary.☆61Updated last month
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 3 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- ☆34Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Deep learning framework for atomistic image data☆34Updated 2 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 9 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago