Research Projects

1. QEtool - An automated tool for generating Quantum Espresso input files, data processing, and plotting.
2. Lattice Matching Solver for Heterojunctions - constructing commensurate supercells for heterojunction interface matching
3. Python Dependency - resolving dependency conflicts in packages
4. Fewest Switch Surface Hopping - A simple Tully Model 1 surface hopping demo using either Mathematica + Python or just Python.
5. Calculating Superconducting Tc with EPW - EPW-based evaluation of superconducting transition temperature.
6. VASP MD Bond Length and Bond Angle Analysis - A Python-based toolkit for extracting and analyzing bond lengths and bond angles from VASP MD trajectories using OUTCAR, CONTCAR, or XDATCAR.
7. Add Selective Dynamics To POSCAR - To add Selective Dynamics flags to atoms in a VASP POSCAR file based on their fractional z-coordinate.
8. CIF Structural Reasonableness Checker - To evaluates the physical, geometrical, and chemical reasonableness of a CIF structure using multiple pymatgen-based validation criteria.
9. mSISSO_MATLAB - A MATLAB implementation of the Sure Independence Screening and Sparsifying Operator (SISSO) method for symbolic regression based on compressed sensing.
10. mGPTIPS - A lightly modified implementation based on the symbolic regression software GPTIPS.
11. RGNN - implements a regression modeling approach based on a Residual Gated Neural Network (RGNN).
12. XLRF - MATLAB-based XGBoost-/LightGBM-style gradient boosting and random forest models (XLRF).
13. SGMD - Surrogate-Guided Molecular Discovery (SGMD).
14. mMEGNet - modified MEGNet (mMEGNet).
15. mCGCNN - modified mCGCNN (mCGCNN).
16. SLME - Spectroscopic Limited Maximum Efficiency (SLME).
17. MOO - Multi-objective optimization (MOO) for machine learning-driven materials screening.
18. PYXAID-SDM - A PYXAID variant incorporating SDM-based decoherence correction.
19. MAXAID - A MATLAB-based reimplementation of PYXAID for nonadiabatic molecular dynamics simulations.
20. JUXAID - A Julia-based reimplementation of PYXAID for nonadiabatic molecular dynamics simulations.
21. PXAID - A Python-based reimplementation of PYXAID for nonadiabatic molecular dynamics simulations.
22. CAIA - A demonstration platform for teaching physical chemistry theory and laboratory courses.
23. PCFNO - A physically constrained Fourier neural operator for nonautoregressive prediction.
24. AGPD - Automatically Generating Python Dependencies (AGPD).
25. PAWGen - A lightweight Python tool for automatically generating VASP POTCAR files from POSCAR.

Computational Software Environment

Open-source Software

• Anaconda3/Python
• PyTorch
• TensorFlow
• JAX
• Julia
• Quantum ESPRESSO
• DFTK.jl
• SIESTA
• OpenMX
• PySCF
• DFTB
• xtb
• CP2K
• LAMMPS
• PYXAID
• Hefei-namd
• SHARC

Personally Purchased Academic Licensed Software

• VASP
• CASTEP
• WIEN2k
• FHI-aims
• Gaussian16/GaussView6
• MATLAB(including 30 toolboxes)
• Mathematica
• Maple
• SPSS Professional
• Stata SE
• OriginPro
• GraphPad Prism

Contact

• Personal Website: https://www.misaraty.com
• ORCID: https://orcid.org/0000-0002-4080-0884
• Google Scholar: https://scholar.google.com/citations?hl=en&user=dI1p91YAAAAJ&view_op=list_works&sortby=pubdate
• Faculty Profile: https://chem.hbu.cn/zzs/index.jhtml
• Email: misaraty@163.com