Pinned Repositories
kaldo
Anharmonic Lattice Dynamics
water_ice_nep
Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"
awesome-python-chemistry
A curated list of Python packages related to chemistry
cp2k
Quantum chemistry and solid state physics software package
Deep-Learning-Papers-Reading-Roadmap
Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!
kaldo
Anharmonic Lattice Dynamics
mluvspec
Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"
Supplyment_infor_4_my_publication
A markdown page summarizing the links of the paper and supplement data for my selective publications.
tdmdpy
TDMDpy: A python package to calculate thermodynamic quantities from MD simulations.
water_ice_nep
Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential" .
ZKC19940412's Repositories
ZKC19940412/mluvspec
Support data and code for paper "UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning"
ZKC19940412/kaldo
Anharmonic Lattice Dynamics
ZKC19940412/Supplyment_infor_4_my_publication
A markdown page summarizing the links of the paper and supplement data for my selective publications.
ZKC19940412/tdmdpy
TDMDpy: A python package to calculate thermodynamic quantities from MD simulations.
ZKC19940412/water_ice_nep
Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential" .
ZKC19940412/awesome-python-chemistry
A curated list of Python packages related to chemistry
ZKC19940412/cp2k
Quantum chemistry and solid state physics software package
ZKC19940412/Deep-Learning-Papers-Reading-Roadmap
Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!
ZKC19940412/FitSNAP
Software for generating SNAP machine-learning interatomic potentials
ZKC19940412/mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
ZKC19940412/MoA-Prediction
Kaggle -- Mechanisms of Action (MoA) Prediction by Neural Oblivious Decision Ensemble (NODE)
ZKC19940412/PyNEP
A python interface of NEP
ZKC19940412/the-art-of-command-line
Master the command line, in one page
ZKC19940412/water-validation
Scripts for validating properties of fixed-charge water models