Ji Qi's repositories
api
New API client for the Materials Project
atomate2
atomate2 is a library of computational materials science workflows
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
flamyngo
Flask frontend for MongoDB
hello-world
The very first repository
lammps-advancesoft
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
m3gnet
Universal material graph interatomic potential with three-body interactions
m3gnet-dgl
Reimplementation of MEGNet/M3GNet in DGL
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
matcalc
A python library for calculating materials properties
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
nano266
Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
optimade_providers
This repository hosts the providers.json file for OPTIMADE that lists reserved database-specific prefixes and URLs to the index databases of all database providers that participate in the OPTIMADE network
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
pymatgen-analysis-defects
Defect analysis modules for pymatgen
pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
pymatgen-db
Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.
rewotes
REal WOrld TEstS: a set of quick take-home assignments used to test one's fit for a position with the company.
robocrystallographer
Automatic generation of crystal structure descriptions.
scikit-learn
scikit-learn: machine learning in Python
SIMPLE-NN
SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
SurfinPy
Thermodynamic Phase Diagram Generator
ucsddissertation
LaTeX class file for writing dissertations at UC San Diego