- QEtool - An automated tool for generating Quantum Espresso input files, data processing, and plotting.
- Lattice Matching Solver for Heterojunctions - constructing commensurate supercells for heterojunction interface matching
- Python Dependency - resolving dependency conflicts in packages
- Fewest Switch Surface Hopping - A simple Tully Model 1 surface hopping demo using either Mathematica + Python or just Python.
- Calculating Superconducting Tc with EPW - EPW-based evaluation of superconducting transition temperature.
- 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.
- Add Selective Dynamics To POSCAR - To add Selective Dynamics flags to atoms in a VASP POSCAR file based on their fractional z-coordinate.
- CIF Structural Reasonableness Checker - To evaluates the physical, geometrical, and chemical reasonableness of a CIF structure using multiple pymatgen-based validation criteria.
- mSISSO_MATLAB - A MATLAB implementation of the Sure Independence Screening and Sparsifying Operator (SISSO) method for symbolic regression based on compressed sensing.
- mGPTIPS - A lightly modified implementation based on the symbolic regression software GPTIPS.
- RGNN - implements a regression modeling approach based on a Residual Gated Neural Network (RGNN).
- XLRF - MATLAB-based XGBoost-/LightGBM-style gradient boosting and random forest models (XLRF).
- Anaconda3-2025.06-1 | Python 3.13.5 | torch 2.10.0.dev20250927+cu128 | tensorflow 2.20.0 (open source)
- Julia 1.10.10 (open source)
- Matlab R2024b Update 6 (licensed)
- Mathematica 14.3 (licensed)
- VASP 5.4.4 (licensed)
- Quantum ESPRESSO 7.3 (open source)
- Blog: 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 Page: https://chem.hbu.cn/zzs/index.jhtml
- Email: misaraty@163.com