├── CONTCAR.jpg ├── ENERGY.png ├── RDF_all.png ├── README.md ├── XDATCAR_toolkit.py ├── compare.jpg ├── image-convertion.png ├── index.html ├── rdf_1.png ├── rmsd_1.jpg ├── rmsd_1.png ├── rmsd_2.jpg ├── rmsd_md_analysis.png ├── rmsd_noPBC.jpg └── 第一性原理动力学（AIMD）结果分析.md /CONTCAR.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/CONTCAR.jpg -------------------------------------------------------------------------------- /ENERGY.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/ENERGY.png -------------------------------------------------------------------------------- /RDF_all.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/RDF_all.png -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/README.md -------------------------------------------------------------------------------- /XDATCAR_toolkit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/XDATCAR_toolkit.py -------------------------------------------------------------------------------- /compare.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/compare.jpg -------------------------------------------------------------------------------- /image-convertion.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/image-convertion.png -------------------------------------------------------------------------------- /index.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/index.html -------------------------------------------------------------------------------- /rdf_1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rdf_1.png -------------------------------------------------------------------------------- /rmsd_1.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rmsd_1.jpg -------------------------------------------------------------------------------- /rmsd_1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rmsd_1.png -------------------------------------------------------------------------------- /rmsd_2.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rmsd_2.jpg -------------------------------------------------------------------------------- /rmsd_md_analysis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rmsd_md_analysis.png -------------------------------------------------------------------------------- /rmsd_noPBC.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/rmsd_noPBC.jpg -------------------------------------------------------------------------------- /第一性原理动力学（AIMD）结果分析.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tamaswells/XDATCAR_toolkit/HEAD/第一性原理动力学（AIMD）结果分析.md --------------------------------------------------------------------------------