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:
- ☆26Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆18Updated 8 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 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.☆37Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 7 months ago
- Mirror of http://zeoplusplus.org/☆11Updated 7 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- ☆34Updated 3 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…☆19Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆60Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- Original implementation of CSPML☆27Updated 10 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…☆18Updated last year
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated 3 weeks ago
- ☆26Updated last week
- An ecosystem for digital reticular chemistry☆51Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month