emmanueladeniyi / Machine-Learning-for-Materials-Science-ProjectsLinks
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 4 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
Sorting:
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 10 months ago
- ☆11Updated 11 months ago
- Some examples of using pymatgen code☆23Updated 11 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- A wrapper for many computational codes of thermal conductivity☆26Updated 3 years ago
- Data Science for Materials Science☆64Updated last week
- Deep learning for crystal-structure recognition and analysis of atomic structures☆43Updated last year
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆19Updated 6 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 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
- ☆14Updated 3 years ago
- A Basic Symmetry Module (Python)☆17Updated 5 months ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Updated 4 years ago
- Computational Chemistry☆19Updated 5 years ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30Updated 4 years ago
- Lammps tutorial: graphene simulations☆31Updated 5 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- Generate random alloys and compute various properties☆58Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆28Updated 5 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆17Updated 2 years ago