jstanai / Machine-Learning-Perovskite-Properties-for-Photovoltaics
Quantum-Wise VNL Application for Perovskite Building and Machine Learning
☆10Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for Machine-Learning-Perovskite-Properties-for-Photovoltaics
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆25Updated 6 years ago
- Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX…☆22Updated 2 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆26Updated 4 years ago
- Predict the band gap energy for inorganic materials☆19Updated 6 months ago
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆17Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- ☆29Updated 2 years ago
- Code to help you get started using machine learning in materials science☆15Updated 5 years ago
- Perovskite capping layer code☆15Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 2 months ago
- Crystal graph attention neural networks for materials prediction☆26Updated last year
- ☆27Updated 3 years ago
- Tutorials on CP2K calculations☆43Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆54Updated 6 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆35Updated 3 weeks ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆52Updated 6 months ago
- ☆64Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆86Updated 8 months ago
- ☆48Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- Python library for generation of MOFs, COFs, Zeolites...☆27Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- updated constant potential plugin for LAMMPS☆36Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 2 years ago
- Metadynamics code on the G-space.☆13Updated 2 years ago