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
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Tutorials for using the pymatgen library☆61Updated 5 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 7 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Original implementation of CSPML☆27Updated 10 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- 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
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆24Updated 4 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Porosity analysis tool☆18Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- ☆26Updated this week
- ☆26Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆35Updated last week
- ☆34Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- ☆34Updated last month
- MODNet: a framework for machine learning materials properties☆100Updated 5 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- An interactive viewer☆14Updated 5 years ago