yoshida-lab / XenonPy
XenonPy is a Python Software for Materials Informatics
☆140Updated 8 months ago
Alternatives and similar repositories for XenonPy:
Users that are interested in XenonPy are comparing it to the libraries listed below
- CrySPY is a crystal structure prediction tool written in Python.☆125Updated 9 months ago
- Atomistic simulation hands on tutorial on Matlantis☆42Updated 4 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆168Updated last month
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Predict materials properties using only the composition information!☆101Updated last year
- ☆36Updated this week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆184Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- molSimplify code☆183Updated this week
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆95Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆106Updated last month
- Atomic interaction potentials based on artificial neural networks☆117Updated last week
- ☆67Updated 4 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆163Updated 2 months ago
- An automatic engine for predicting materials properties.☆152Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- FTCP code☆33Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Matbench: Benchmarks for materials science property prediction☆148Updated 7 months ago
- ☆33Updated 8 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆138Updated last month
- Graph deep learning library for materials☆320Updated this week
- A Python library and command line interface for automated free energy calculations☆77Updated 3 months ago
- Generating Deep Potential with Python☆65Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆137Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆63Updated 3 months ago