Skip to content

README.md

Latest commit

 

History

History
87 lines (83 loc) · 5.29 KB

README.md

File metadata and controls

87 lines (83 loc) · 5.29 KB
Raw

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
  26. PRISM - Pymatgen Random-alloy and point-defect Integrated Structure Maker
  27. AdaptiveEXX - Single-probe defect monitoring for adaptive ACE reuse and reconstruction
  28. GoalDFT - A implementation for joint numerical error control in plane-wave DFT
  29. Periodic SOED - Periodic electron density overlap descriptors (Periodic SOED)
  30. mALIGNN - modified ALIGNN (mALIGNN)
  31. mcoNGN - modified coGN/coNGN (mcoNGN)
  32. mComFormer - modified iComFormer/eComFormer (mComFormer)
  33. mCrystalformer - modified Crystalformer (mCrystalformer)
  34. mReciNet - modified ReciNet (mReciNet)
  35. mM3GNet - modified M3GNet (mM3GNet)
  36. mSchNet - modified SchNet (mSchNet)
  37. mGATGNN - modified GATGNN (mGATGNN)
  38. mMODNet - modified MODNet (mMODNet)
  39. mMatformer - modified Matformer (mMatformer)
  40. mPotNet - modified PotNet (mPotNet)
  41. mDenseGNN - modified DenseGNN (mDenseGNN)
  42. mCrystalFramer - modified CrystalFramer (mCrystalFramer)
  43. FlyCrysNet - A connectome-inspired crystal graph neural network using MaleCNS-derived sparse latent message passing
  44. mChemprop - modified Chemprop (mChemprop)

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