ZKC19940412

zkunchen's repositories

Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"

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Anharmonic Lattice Dynamics

Language:PythonBSD-3-Clause100

A markdown page summarizing the links of the paper and supplement data for my selective publications.

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TDMDpy: A python package to calculate thermodynamic quantities from MD simulations.

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Supplement files of paper "Towards Accurate, Transferable and Scalable Water/Ice Model with Neuroevolution-Potential" .

A curated list of Python packages related to chemistry

NOASSERTION000

Quantum chemistry and solid state physics software package

Language:FortranGPL-2.0000

Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!

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Software for generating SNAP machine-learning interatomic potentials

Language:PythonGPL-2.0000

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Language:PythonBSD-3-Clause000

Kaggle -- Mechanisms of Action (MoA) Prediction by Neural Oblivious Decision Ensemble (NODE)

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A python interface of NEP

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Master the command line, in one page

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Scripts for validating properties of fixed-charge water models

Language:Python000