Calendar - Materials Informatics

Week	Topic	Details	Practical	Assignment	Quiz
1	Orientation	Course arrangement, materials informatics intro	Setup Python environment and use jupyter notebook
2	Programming	Python syntax review, NumPy fundamentals, Matplotlib, Jupyter notebook	Python programming
3	Computer and Computation	Computer hardware, software, high-performance computing (HPC), open-sourced software	Git & Github
4	Database	Data structure, database format, materials database, data generation, materials selection, visualization, data mining (how to query database, data visualization, data mining)	Pandas, Query data from materials project Pandas data handling, simple data visualization and data mining (bulk modulus)
5	Atomistic Structures	Site, molecule, symmetry, defect & interface representation	Use pymatgen, ase and spglib to build models and symmetry analysis Use VESTA and ase-gui for structure visualization	1
6	CNY Week
7	MID-TERM REVIEW	Review of Weeks 1-5 (orientation, Python, computing, database, atomistic structures), Q&A, practice problems			1
8	Models and Theories I	Multiscale modelling, atomistic modelling, force field, codes, molecular dynamics and Monte Carlo	ASE for force fields
9	Models and Theories II	Quantum mechanics, electronic structure, density functional theory (DFT), functionals, plane waves and pseudopotentials, codes	Molecular dynamics and Monte Carlo
10	Optimization	Introduction, energy landscapes, local optimization, global optimization, structure prediction, no free lunch rule	Different optimization algorithms	2
11	High-throughput Simulation	Thermodynamics and kinetics, finite temperature and entropy, convex hulls, phase diagram	Atomate2
12	Machine Learning Potentials	ML Potentials overview, Descriptors (SOAP, ACE, GAP), error analysis, MACE	MACE training and inference
13	PRE-EXAM REVIEW	Review of Weeks 8-12, Q&A, exam preparation			2