Pinned Repositories
aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
aiida-lsmo-setup
Scripts to set up an AiiDA environment for LSMO members.
Cage_GNN
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
i-digest
MOFreinforce
molgrad
Coloring molecules with explainable artificial intelligence
nvt_parser
Calculate atom importance for adsorption from NVT simulation
qmof_dataparser
XiaoqZhang's Repositories
XiaoqZhang/i-digest
XiaoqZhang/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
XiaoqZhang/Cage_GNN
XiaoqZhang/MOFreinforce
XiaoqZhang/molgrad
Coloring molecules with explainable artificial intelligence
XiaoqZhang/nvt_parser
Calculate atom importance for adsorption from NVT simulation
XiaoqZhang/qmof_dataparser
XiaoqZhang/aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
XiaoqZhang/aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
XiaoqZhang/aiida-lsmo-setup
Scripts to set up an AiiDA environment for LSMO members.
XiaoqZhang/ase-notebook
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
XiaoqZhang/AutoMolsim
XiaoqZhang/ch-315
XiaoqZhang/ch359
Supporting scripts, tutorials and materials for CH-359 Projects in Computational Chemistry @ EPFL
XiaoqZhang/colab_tutor
XiaoqZhang/dl-chem-101
Example implementations of common machine learning projects in chemistry.
XiaoqZhang/GAP
XiaoqZhang/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
XiaoqZhang/MCMG
MCMG_V1
XiaoqZhang/ml_CompuationalChemistry
Machine learning codes for the course Project of Computational Chemistry
XiaoqZhang/ML_course
EPFL Machine Learning Course, Fall 2021
XiaoqZhang/MLKRR
Code for the Metric Learning for Kernel Ridge Regression algorithm
XiaoqZhang/MOFDiff
Coarse-grained Diffusion for Metal-Organic Framework Design
XiaoqZhang/mofdscribe
An ecosystem for digital reticular chemistry
XiaoqZhang/mofgraph2vec
This is an unsupervised machine learning model to learn Metal-Organic Frameworks (MOFs) representations.
XiaoqZhang/MOFNet
Deep learning model for predicting adsorption isotherms of MOFs
XiaoqZhang/oximachinerunner
An easy API for using oximachine.
XiaoqZhang/QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
XiaoqZhang/RASPA2
Classical molecular simulation code
XiaoqZhang/tools-cp-porousmat
Heat capacity predictor for porous materials