anthony-wang / BestPractices
Things that you should (and should not) do in your Materials Informatics research.
☆183Updated last year
Alternatives and similar repositories for BestPractices:
Users that are interested in BestPractices are comparing it to the libraries listed below
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆139Updated last week
- The Materials Project Workshop Curriculum☆114Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆170Updated 3 weeks ago
- Tool to quickly create a composition-based feature vector☆27Updated 3 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆112Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆241Updated 8 months ago
- A toolkit for visualizations in materials informatics.☆199Updated this week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Automatic generation of crystal structure descriptions.☆112Updated 3 months ago
- ☆89Updated 2 months ago
- atomate2 is a library of computational materials science workflows☆202Updated this week
- A Highly Opinionated List of Open Source Materials Informatics Resources☆129Updated 3 years ago
- Python package to aid materials design and informatics☆105Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆292Updated last week
- Graph deep learning library for materials☆325Updated this week
- Heavyweight plotting tools for ab initio calculations☆220Updated 2 weeks ago
- CrySPY is a crystal structure prediction tool written in Python.☆127Updated 10 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆144Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆402Updated this week
- ☆108Updated 2 years ago
- An automatic engine for predicting materials properties.☆153Updated last year
- molSimplify code☆183Updated this week
- Matbench: Benchmarks for materials science property prediction☆148Updated 7 months ago
- Defect structure-searching employing chemically-guided bond distortions☆89Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆159Updated last week
- New API client for the Materials Project☆131Updated 3 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- Electronic transport properties from first-principles calculations☆142Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆263Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago