emmanueladeniyi / Machine-Learning-for-Materials-Science-Projects
Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize data into Pandas dataframes and python dictionaries and plot using Plotly Linear Regression to predict material properties: Performed linear regression using the scikit learn package and predict Young's modulus Vi…
☆14Updated 3 years ago
Alternatives and similar repositories for Machine-Learning-for-Materials-Science-Projects:
Users that are interested in Machine-Learning-for-Materials-Science-Projects are comparing it to the libraries listed below
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆18Updated 6 years ago
- ☆14Updated 2 years ago
- Predict the band gap energy for inorganic materials☆19Updated last year
- Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX…☆23Updated 3 years ago
- Some examples of using pymatgen code☆22Updated 7 months ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆28Updated 5 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆11Updated 5 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆18Updated last week
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆19Updated 4 years ago
- A wrapper for many computational codes of thermal conductivity☆25Updated 2 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Updated last year
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆11Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- Data Science for Materials Science☆63Updated this week
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆40Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 5 months ago
- Course repository for 06-623☆13Updated 5 years ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆27Updated 6 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 5 years ago
- A dissipative particle dynamics (DPD) project.☆11Updated last year
- Examples of using the Atomic Simulation Environment☆34Updated 9 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Computational Chemistry☆19Updated 5 years ago
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆34Updated 2 years ago