Pinned Repositories
2DMatflow
A workflow for identitying 2D mateirals and obtaining exfoliation energy.
3DStructGen
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.
ABACUSflow
A DFT computation workflow for ABACUS software.
CrystalNet
A directed graph-based deep learning model for predicting material properties based on the CMPNN framework.
DFTflow
An automated workflow for performing high throughput computatations on Tian-he2 supercomputer.
HEANet
HHVSF
A Framework for Accelerating High-throughput Virtual Drug Screening on High-Performance Computers.
Matgen-toolkit
A infrastructure toolkit for Matgen platform.
matgen_rester
A package for Matgen database API.
MOFNet
Deep learning model for predicting adsorption isotherms of MOFs
Matgen-project's Repositories
Matgen-project/MOFNet
Deep learning model for predicting adsorption isotherms of MOFs
Matgen-project/DFTflow
An automated workflow for performing high throughput computatations on Tian-he2 supercomputer.
Matgen-project/Matgen-toolkit
A infrastructure toolkit for Matgen platform.
Matgen-project/2DMatflow
A workflow for identitying 2D mateirals and obtaining exfoliation energy.
Matgen-project/3DStructGen
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.
Matgen-project/ABACUSflow
A DFT computation workflow for ABACUS software.
Matgen-project/CrystalNet
A directed graph-based deep learning model for predicting material properties based on the CMPNN framework.
Matgen-project/HEANet
Matgen-project/HHVSF
A Framework for Accelerating High-throughput Virtual Drug Screening on High-Performance Computers.
Matgen-project/matgen_rester
A package for Matgen database API.
Matgen-project/MOFflow
A MC computation workflow for MOF materials.
Matgen-project/Molten-Salt-Simulation-Toolkit
A high-throughput molecular dynamics workflow to compute thermophysical properties and microstructure information of molten halide salts