-
Pusan National University
- https://orcid.org/0000-0002-7756-0589
Highlights
- Pro
Lists (8)
Sort Name ascending (A-Z)
Stars
ipython notebooks and other materials for third year Quantum Mechanics course at UCL
A package for predicting the adsorption properties of metal-organic frameworks.
FEASST: Free Energy and Advanced Sampling Simulation Toolkit (prototype of https://pages.nist.gov/feasst)
Packmol - Initial configurations for molecular dynamics simulations
ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.
A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)
Framework for the Simulation of Temperature Dependent Semiconductor Parameters in Silicon Solar Cells and their Respective Impact on the Current Density-Voltage Characteristic
Heavyweight plotting tools for ab initio calculations
A Newtonian message passing network for deep learning of interatomic potentials and forces
An easy-to-use, flexible website template for labs.
Developing a dataset of catalytic properties of perovskites from DFT
Efficient And Fully Differentiable Extended Tight-Binding
GPU Monte Carlo Simulation Code with a taste of RASPA
ANI-1 neural net potential with python interface (ASE)
Constrained Bayesian Optimization of Computationally Expensive Grey-Box (Hybrid First-Principles and Data-Driven) Models
Repository to host supporting information and code samples for Accelerated DFT
Matplotlib styles for scientific plotting
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
Be a master builder of databases of material properties. Avoid the Kragle.