yzhuo33 / BandGapPredictor
Predict the band gap energy for inorganic materials
☆19Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for BandGapPredictor
- 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
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆27Updated 5 years ago
- ☆26Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆26Updated 4 months ago
- Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.☆10Updated last year
- 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
- Generate random alloys and compute various properties☆47Updated 5 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆45Updated 5 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 4 months ago
- updated constant potential plugin for LAMMPS☆36Updated last year
- Machine Learning Interatomic Potential Predictions☆87Updated 9 months ago
- ☆28Updated 5 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week
- ☆55Updated 6 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆64Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- ☆62Updated last year
- ☆33Updated 3 weeks ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- ☆39Updated 6 years ago
- ☆15Updated 3 years ago
- ☆48Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆51Updated 2 years ago
- ☆36Updated 5 years ago