Pinned Repositories
AI_Program_Template
AmExChall2020
A chatbot to assist people for travel plans (American Express Challenge 2020)
citable-data
Data, in citable form, produced by the Coudert research group
FaEB
Fast Energy Barrier (FaEB) evaluation tool to assess diffusion in nanoporous materials
Forcefield_generation
A repository that extracts the forcefield parameters using the raw article data fo UFF/Dreiding
GrAED
Grid Adsorption Energies Sampling
material-screening
A screening procedure coded in python based on the Raspa2 binary file
ml-selectivity
XGBoost model for ambien-pressure selectivity prediction
xe_diffusion_xgb
ML model to predict diffusion coefficients
xe_kr_selectivity_xgb
Scripts to train an ML model for Xe/Kr selectivity prediction based on energy descriptors
eren125's Repositories
eren125/material-screening
A screening procedure coded in python based on the Raspa2 binary file
eren125/xe_kr_selectivity_xgb
Scripts to train an ML model for Xe/Kr selectivity prediction based on energy descriptors
eren125/AmExChall2020
A chatbot to assist people for travel plans (American Express Challenge 2020)
eren125/Forcefield_generation
A repository that extracts the forcefield parameters using the raw article data fo UFF/Dreiding
eren125/xe_diffusion_xgb
ML model to predict diffusion coefficients
eren125/AI_Program_Template
eren125/citable-data
Data, in citable form, produced by the Coudert research group
eren125/FaEB
Fast Energy Barrier (FaEB) evaluation tool to assess diffusion in nanoporous materials
eren125/GrAED
Grid Adsorption Energies Sampling
eren125/ml-selectivity
XGBoost model for ambien-pressure selectivity prediction
eren125/MOFTransformer
Universal Transfer Learning for MOF
eren125/RAESS
Rapid Adsorption Enthalpy Surface Sampling
eren125/RASPA2
A mirror of David Dubbeldam's general purpose classical simulation package.
eren125/raspagem-de-dados-fatec
:notebook: Minicurso de raspagem de dados web com Python ministrado na Semana de Tecnologia da FATEC Jundiaí
eren125/surface-csampler
C++ library for material surface energy sampling
eren125/thesis_manuscript
My thesis manuscript Latex
eren125/zeopp_radtable
A c++ tool to generate radius table for Zeo++ using forcefields definition file in Raspa2 format