lrcfmd / ChemDASHLinks
Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
☆22Updated 2 years ago
Alternatives and similar repositories for ChemDASH
Users that are interested in ChemDASH are comparing it to the libraries listed below
Sorting:
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆26Updated 2 years 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 11 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆19Updated 8 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.☆37Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 7 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆34Updated 3 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- The Wren sits on its Roost in the Aviary.☆61Updated last month
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated 3 weeks ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 9 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated this week
- Mirror of http://zeoplusplus.org/☆11Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆16Updated 3 years ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A software for automating materials science computations☆33Updated 3 weeks ago