yoshida-lab / XenonPy
XenonPy is a Python Software for Materials Informatics
☆139Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for XenonPy
- CrySPY is a crystal structure prediction tool written in Python.☆117Updated 5 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆151Updated 10 months ago
- Atomistic simulation hands on tutorial on Matlantis☆32Updated last week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- Predict materials properties using only the composition information!☆93Updated last year
- ☆32Updated last month
- Representation Learning from Stoichiometry☆53Updated last year
- ☆17Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 4 months ago
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- Matbench: Benchmarks for materials science property prediction☆123Updated 3 months ago
- An automatic engine for predicting materials properties.☆138Updated last year
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- ☆64Updated 3 years ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆104Updated 3 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated 7 months ago
- molSimplify code☆173Updated last week
- MatDeepLearn, package for graph neural networks in materials chemistry☆175Updated last year
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆36Updated 5 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆236Updated this week
- Atomic interaction potentials based on artificial neural networks☆116Updated 2 years ago
- Automated crystal structure analysis based on blackbox optimisation☆25Updated last month
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Graph neural network potential with charge transfer☆33Updated 2 years ago
- ☆31Updated 4 months ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆60Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆31Updated 2 years ago