kdmsit / crysxppLinks
CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)
☆20Updated 2 years ago
Alternatives and similar repositories for crysxpp
Users that are interested in crysxpp 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
- ☆16Updated 3 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 2 months ago
- MatDeepLearn for DOS prediction☆25Updated 3 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- Crystal Edge Graph Attention Neural Network☆24Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆32Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆63Updated last week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated last month
- ☆34Updated 2 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
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- Project to setup and analyze interface calculations using density functional theory.☆23Updated 3 months ago
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆10Updated 3 years ago
- Original implementation of CSPML☆29Updated 11 months ago
- DeePMD-kit plugin for various graph neural network models☆51Updated this week
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Updated 6 years ago
- ☆30Updated 4 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated last month
- The Element Movers Distance for chemical composition similarity☆36Updated 8 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 9 months ago
- Generating Deep Potential with Python☆70Updated last week
- A software for automating materials science computations☆34Updated last month
- ☆12Updated 2 years ago
- ☆23Updated 3 years ago