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刷算法全靠套路,认准 labuladong 就够了!English version supported! Crack LeetCode, not only how, but also why.

Markdown 126,526 23,288 Updated Sep 22, 2024

A deep learning package for many-body potential energy representation and molecular dynamics

C++ 1,552 525 Updated Jan 17, 2025

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

Python 220 94 Updated Sep 29, 2024

A book on modeling materials using VASP, ase and vasp

Python 355 142 Updated Aug 1, 2024

Software package that provides improved first-principles molecular dynamics with the aid of machine learning

Python 3 Updated Mar 3, 2018

Density-functional toolkit

Julia 453 89 Updated Jan 14, 2025