zhengl0217 / Perovskite-Electronic-Structure-Feature-PythonLinks
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
☆28Updated 5 years ago
Alternatives and similar repositories for Perovskite-Electronic-Structure-Feature-Python
Users that are interested in Perovskite-Electronic-Structure-Feature-Python 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
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆59Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated 3 weeks ago
- ☆33Updated 3 years ago
- ☆26Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆23Updated 6 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆39Updated 3 months ago
- ☆61Updated 4 years ago
- ☆23Updated 2 years ago
- An interactive viewer☆14Updated 5 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆43Updated last year
- Tutorials for using the pymatgen library☆55Updated 3 months ago
- The MOF website for property prediction and community engagement.☆35Updated 4 months ago
- ☆18Updated 6 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Original implementation of CSPML☆27Updated 8 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆21Updated 5 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- ☆45Updated 5 years ago
- ☆18Updated 8 years ago