├── .gitignore ├── DP-GEN ├── DP-GEN.pdf └── handson_dpgen.pdf ├── LICENSE ├── README.md ├── deepmd-kit ├── DeePMD-kit训练.pdf ├── water │ ├── .gitignore │ ├── data │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── set.001 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── set.002 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── set.003 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ ├── ipi │ │ └── water.json │ ├── lmp │ │ ├── .gitignore │ │ ├── in.lammps │ │ └── water.lmp │ └── train │ │ ├── deepmd.lsf │ │ └── input.json └── 机器学习基础.pdf ├── linux ├── example_dir │ ├── dingtalk_in_51.py │ ├── nohup.out │ ├── pt-co │ │ └── ch3 │ │ │ └── run │ │ │ ├── BASIS_MOLOPT │ │ │ ├── GTH_POTENTIALS │ │ │ ├── Pt-1.ener │ │ │ ├── Pt-1.region │ │ │ ├── Pt-1.restart │ │ │ ├── Pt-1.restart.bak-1 │ │ │ ├── Pt-frc-1.xyz │ │ │ ├── Pt-pos-1.xyz │ │ │ ├── Pt-vel-1.xyz │ │ │ ├── ch3.xyz │ │ │ ├── coord.xyz │ │ │ ├── dftds.dat │ │ │ ├── input.inp │ │ │ ├── output.out │ │ │ ├── pre-opt.wfn │ │ │ └── script │ └── test │ │ ├── data │ │ ├── file_1 │ │ ├── file_2 │ │ └── system_style.sh └── linux_introduction.pdf ├── presentation └── 新生培训-演讲技巧.pdf ├── python ├── ase │ ├── ASE_tutorial.ipynb │ ├── bulk_ICSD │ │ ├── BaTiO3.cif │ │ ├── CdO.cif │ │ ├── MgO.cif │ │ ├── NaTaO3.cif │ │ ├── PbO2.cif │ │ ├── PtO2.cif │ │ ├── Rutile.cif │ │ ├── SnO2.cif │ │ └── SrTiO3.cif │ └── figures │ │ ├── ase-fig01.png │ │ ├── ase-fig02.png │ │ └── polaron.jpg ├── matplotlib │ ├── 1.jpg │ ├── Untitled.ipynb │ ├── energy levels │ │ ├── energylevels.png │ │ └── energylevels.txt │ ├── free energy diagram │ │ └── free_energy_diagram.png │ ├── matplotlib_tutorial.ipynb │ ├── oh_ad_site │ │ ├── 1_OH.dat │ │ ├── oh_ad_site.png │ │ └── subplot.png │ └── pdos │ │ ├── Pt-PDOS.png │ │ ├── Pt.MAV │ │ ├── watA.MAV │ │ ├── watB.MAV │ │ └── watC.MAV └── numpy │ ├── 01-Python.ipynb │ ├── 02-Numpy.ipynb │ ├── Figure │ ├── 001.png │ ├── 002.png │ ├── 003.png │ ├── 004.png │ ├── 005.jpg │ ├── 005.png │ ├── 006.png │ ├── 007.png │ ├── 008.png │ ├── 009.png │ ├── 010.png │ ├── 011.png │ ├── 012.png │ ├── 013.png │ ├── 014.png │ ├── 015.png │ ├── 016.png │ ├── 017.png │ ├── 018.png │ ├── 019.png │ ├── 020.png │ ├── 021.png │ ├── 022.png │ ├── 023.png │ ├── 024.png │ ├── 025.png │ ├── 026.png │ ├── 027.png │ ├── 028.png │ ├── 029.png │ └── 030.png │ ├── cubefile.py │ ├── ene.txt │ ├── error │ └── e.out │ ├── md │ ├── 100-1.ener │ └── tmp.out │ ├── pdos-tot.png │ ├── pdos.py │ └── pdos │ ├── pdos.out │ ├── perfect-k1-1_1.pdos │ └── perfect-k2-1_1.pdos ├── readpaper └── 如何阅读文献-xiaohui.pdf ├── solid_state_basic └── Solid state physics introduction.pdf ├── statistic_and_fep └── Statistical thermodynamics .pdf └── workflow ├── example ├── energy │ ├── Cu13CO.vasp │ ├── energy.json │ └── energy.yaml ├── frequency │ ├── frequency.json │ ├── frequency.yaml │ ├── results_yaml │ │ ├── frequency.txt │ │ └── results.dat │ └── ts.xyz ├── geoopt │ ├── Hydronium_PT.xyz │ ├── config.yaml │ ├── geoopt.json │ └── geoopt.yaml ├── high_throughput │ └── energy │ │ ├── high_throughput.json │ │ └── high_throughput.yaml ├── neb │ ├── fs.xyz │ ├── is.xyz │ ├── neb.json │ ├── neb.yaml │ └── results_yaml │ │ ├── images_traj.xyz │ │ ├── potential_energy_curve.png │ │ ├── results.dat │ │ └── transition_state.xyz └── neb_3 │ ├── ethane_1_opt.xyz │ ├── ethane_s1.xyz │ ├── ethane_s2.xyz │ ├── ethane_ts.xyz │ ├── neb.json │ ├── neb.yaml │ └── results_yaml │ ├── frequency.txt │ ├── images_traj.xyz │ ├── potential_energy_curve.png │ ├── product_geoopt.xyz │ ├── reactant_geoopt.xyz │ ├── results.dat │ └── transition_state.xyz └── workflow 培训.pdf /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chenggroup/new-comer-tutorial/HEAD/.gitignore -------------------------------------------------------------------------------- /DP-GEN/DP-GEN.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chenggroup/new-comer-tutorial/HEAD/DP-GEN/DP-GEN.pdf -------------------------------------------------------------------------------- /DP-GEN/handson_dpgen.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chenggroup/new-comer-tutorial/HEAD/DP-GEN/handson_dpgen.pdf -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chenggroup/new-comer-tutorial/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # new-comer-tutorial 2 | 程组新生入学培训资料 3 | 4 | 1. 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