rajak7 / Bayesian_Optimization_Material_design
Accelerated Design of Layered Materials with Bayesian Optimization
☆18Updated 6 years ago
Alternatives and similar repositories for Bayesian_Optimization_Material_design:
Users that are interested in Bayesian_Optimization_Material_design are comparing it to the libraries listed below
- Deep learning for crystal-structure recognition and analysis of atomic structures☆40Updated last year
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated 2 weeks ago
- Inverse Design of Materials by Multi-objective Differential Evolution☆47Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- Some examples of using pymatgen code☆22Updated 7 months ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆18Updated 6 years ago
- Package for investigation of mulitlayer 2D heterostructures' lattices (Work in progress!)☆22Updated 4 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- Machine learning model for crystal lattice constant prediction☆14Updated 4 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆55Updated this week
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- Machine Learning Package Targeted for Amorphous Materials.☆19Updated 4 years ago
- ☆14Updated 2 years ago
- SingleNN, a NN potential for energy and forces☆9Updated 3 years ago
- A software to calculate thermal conductivity quickly and accurately☆34Updated 5 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆17Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆24Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆39Updated this week