Pinned Repositories
Matching-anion-framework-and-Li-local-environments-from-MP-database
Matching anion framework and Li local environments for lithium compounds from Materials Project database
2019_workshop
2020_webinar
Data-and-Codes-for-Anion-charge-lattice-volume-dependent-Li-ion-migration-
Data and Codes for the paper of "Anion charge and lattice volume dependent Li ion migration in compounds with the face-centered cubic anion frameworks"
matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
VASP-3
zhenming-xu
-EMCS
《新能源材料计算模拟综合实践》
100-Days-Of-ML-Code
100-Days-Of-ML-Code中文版
1st_VASPKIT_CUP
Source codes of the 1st VASPKIT-PAPATERA CUP Awards
zhenming-xu's Repositories
zhenming-xu/chemreasoner
ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning
zhenming-xu/CatGPT
zhenming-xu/-EMCS
《新能源材料计算模拟综合实践》
zhenming-xu/zhenming-xu
zhenming-xu/SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
zhenming-xu/GEMDAT
Python toolkit for molecular dynamics analysis
zhenming-xu/mdapy
A simple and fast python library to handle the data generated from molecular dynamics simulations
zhenming-xu/weas-widget
A widget to visualize and interact with atomistic structures in Jupyter Notebook
zhenming-xu/surfflow
High-throughput workflows to calculate surface energies of solids.
zhenming-xu/gaussianutility
zhenming-xu/mljar-supervised
Python package for AutoML on Tabular Data with Feature Engineering, Hyper-Parameters Tuning, Explanations and Automatic Documentation
zhenming-xu/ocp
https://opencatalystproject.org/
zhenming-xu/cgcnndefect
CGCNN with personal modifications for defect calculations
zhenming-xu/ipcsp
Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
zhenming-xu/Img2Mol
zhenming-xu/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling
zhenming-xu/chemdataextractor2
ChemDataExtractor Version 2.0
zhenming-xu/Lightshow
A one-stop-shop for writing computational spectroscopy input files
zhenming-xu/ThermoPot
Python package for calculating thermodynamic potentials from first-principles calculations
zhenming-xu/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
zhenming-xu/ElMD
The Element Movers Distance for chemical composition similarity
zhenming-xu/PyLAT
zhenming-xu/ResTime.jl
zhenming-xu/PyRAI2MD-hiam
Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
zhenming-xu/pyquaternion
A fully featured, pythonic library for representing and using quaternions
zhenming-xu/CrySPY
CrySPY is a crystal structure prediction tool written in Python.
zhenming-xu/matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
zhenming-xu/easyunfold
Unfolding band structures made easy
zhenming-xu/defap
DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.
zhenming-xu/MatDeepLearn_DOS
MatDeepLearn for DOS prediction