tsudalab / MDTSLinks
Materials Design by Monte Carlo Tree Search
☆35Updated 4 years ago
Alternatives and similar repositories for MDTS
Users that are interested in MDTS are comparing it to the libraries listed below
Sorting:
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- Original implementation of CSPML☆29Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 3 weeks ago
- ☆35Updated 4 months ago
- ☆31Updated 4 years ago
- ☆35Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆42Updated 3 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.☆38Updated 2 years ago
- ☆19Updated 8 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- Representation Learning from Stoichiometry☆60Updated 3 years 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
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆23Updated 6 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated last month
- ☆20Updated 3 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 10 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- Inorganic Reaction Prediction☆11Updated last year
- ☆58Updated 2 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Updated 6 years ago
- A software for automating materials science computations☆33Updated 3 months ago
- Mirror of http://zeoplusplus.org/☆13Updated 7 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Updated 6 years ago