├── .gitattributes ├── Crystal.pyp ├── LICENSE ├── Molecule.pyp ├── PDT.py ├── README.md ├── __init__.py ├── elements.txt ├── res ├── c4d_symbols.h ├── description │ ├── ocifreader.h │ ├── ocifreader.res │ ├── omolreader.h │ └── omolreader.res ├── ocifreader.png ├── omolreader.png └── strings_us │ └── description │ ├── ocifreader.str │ └── omolreader.str └── sample ├── Fe(CO)5.cif ├── Graphite.cif ├── Li2MnO3.cif ├── Li2RuO3.cif ├── Li2TiO3.cif ├── LiCoO2.cif ├── LiFePO4.cif ├── LiNiO2.cif ├── Phosphoric acid.mol ├── Si.cif ├── SiC.cif ├── TEP.mol ├── ZnCu.cif ├── ZnZIF_no_occ.cif ├── ZnZif.cif ├── pcc.mol2 ├── test_structures ├── common_binaries │ ├── Al2O3_corundum.cif │ ├── CaF2_fluorite.cif │ ├── CsCl.cif │ ├── Cu5Zn8_gamma_brass.cif │ ├── Fe3O4_spinel.cif │ ├── MgAl2O4_spinel.cif │ ├── NaCl_rocksalt.cif │ ├── TiO2_anatase.cif │ ├── ZnS_wurtzite.cif │ └── ZnS_zincblende.cif ├── elemental │ ├── As_mp-11_primitive.cif │ ├── C_mp-48_primitive.cif │ ├── C_mp-66_primitive.cif │ ├── Cu_mp-30_primitive.cif │ ├── Ga_mp-140_primitive.cif │ ├── Hg_mp-121_primitive.cif │ ├── La_mp-26_primitive.cif │ ├── Mg_mp-153_primitive.cif │ ├── Mn_mp-35_primitive.cif │ ├── Mn_mp-542909_primitive.cif │ ├── P_black.cif │ ├── Pa_mp-62_primitive.cif │ ├── Se_mp-14_primitive.cif │ ├── Sm_mp-86_conventional_standard.cif │ ├── Sn_mp-84_primitive.cif │ ├── U_mp-44_primitive.cif │ └── W_mp-91_primitive.cif ├── garnets │ └── Y3Al5O12_mp-3050_primitive.cif ├── human_interpreter.yaml └── laves │ ├── MgCu2_mp-1038_conventional_standard.cif │ ├── MgNi2_mp-2675_conventional_standard.cif │ └── MgZn2_mp-1124_conventional_standard.cif └── water.mol /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/.gitattributes -------------------------------------------------------------------------------- /Crystal.pyp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/Crystal.pyp -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/LICENSE -------------------------------------------------------------------------------- /Molecule.pyp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/Molecule.pyp -------------------------------------------------------------------------------- /PDT.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/PDT.py -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/README.md -------------------------------------------------------------------------------- /__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /elements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/elements.txt -------------------------------------------------------------------------------- /res/c4d_symbols.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/c4d_symbols.h -------------------------------------------------------------------------------- /res/description/ocifreader.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/description/ocifreader.h -------------------------------------------------------------------------------- /res/description/ocifreader.res: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/description/ocifreader.res -------------------------------------------------------------------------------- /res/description/omolreader.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/description/omolreader.h -------------------------------------------------------------------------------- /res/description/omolreader.res: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/description/omolreader.res -------------------------------------------------------------------------------- /res/ocifreader.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/ocifreader.png -------------------------------------------------------------------------------- /res/omolreader.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/omolreader.png -------------------------------------------------------------------------------- /res/strings_us/description/ocifreader.str: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/strings_us/description/ocifreader.str -------------------------------------------------------------------------------- /res/strings_us/description/omolreader.str: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/res/strings_us/description/omolreader.str -------------------------------------------------------------------------------- /sample/Fe(CO)5.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Fe(CO)5.cif -------------------------------------------------------------------------------- /sample/Graphite.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Graphite.cif -------------------------------------------------------------------------------- /sample/Li2MnO3.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Li2MnO3.cif -------------------------------------------------------------------------------- /sample/Li2RuO3.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Li2RuO3.cif -------------------------------------------------------------------------------- /sample/Li2TiO3.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Li2TiO3.cif -------------------------------------------------------------------------------- /sample/LiCoO2.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/LiCoO2.cif -------------------------------------------------------------------------------- /sample/LiFePO4.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/LiFePO4.cif -------------------------------------------------------------------------------- /sample/LiNiO2.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/LiNiO2.cif -------------------------------------------------------------------------------- /sample/Phosphoric acid.mol: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Phosphoric acid.mol -------------------------------------------------------------------------------- /sample/Si.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/Si.cif -------------------------------------------------------------------------------- /sample/SiC.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/SiC.cif -------------------------------------------------------------------------------- /sample/TEP.mol: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/TEP.mol -------------------------------------------------------------------------------- /sample/ZnCu.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/ZnCu.cif -------------------------------------------------------------------------------- /sample/ZnZIF_no_occ.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/ZnZIF_no_occ.cif -------------------------------------------------------------------------------- /sample/ZnZif.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/ZnZif.cif -------------------------------------------------------------------------------- /sample/pcc.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/pcc.mol2 -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/Al2O3_corundum.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/Al2O3_corundum.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/CaF2_fluorite.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/CaF2_fluorite.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/CsCl.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/CsCl.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/Cu5Zn8_gamma_brass.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/Cu5Zn8_gamma_brass.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/Fe3O4_spinel.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/Fe3O4_spinel.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/MgAl2O4_spinel.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/MgAl2O4_spinel.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/NaCl_rocksalt.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/NaCl_rocksalt.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/TiO2_anatase.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/TiO2_anatase.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/ZnS_wurtzite.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/ZnS_wurtzite.cif -------------------------------------------------------------------------------- /sample/test_structures/common_binaries/ZnS_zincblende.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/common_binaries/ZnS_zincblende.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/As_mp-11_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/As_mp-11_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/C_mp-48_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/C_mp-48_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/C_mp-66_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/C_mp-66_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Cu_mp-30_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Cu_mp-30_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Ga_mp-140_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Ga_mp-140_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Hg_mp-121_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Hg_mp-121_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/La_mp-26_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/La_mp-26_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Mg_mp-153_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Mg_mp-153_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Mn_mp-35_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Mn_mp-35_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Mn_mp-542909_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Mn_mp-542909_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/P_black.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/P_black.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Pa_mp-62_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Pa_mp-62_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Se_mp-14_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Se_mp-14_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Sm_mp-86_conventional_standard.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Sm_mp-86_conventional_standard.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/Sn_mp-84_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/Sn_mp-84_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/U_mp-44_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/U_mp-44_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/elemental/W_mp-91_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/elemental/W_mp-91_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/garnets/Y3Al5O12_mp-3050_primitive.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/garnets/Y3Al5O12_mp-3050_primitive.cif -------------------------------------------------------------------------------- /sample/test_structures/human_interpreter.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/human_interpreter.yaml -------------------------------------------------------------------------------- /sample/test_structures/laves/MgCu2_mp-1038_conventional_standard.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/laves/MgCu2_mp-1038_conventional_standard.cif -------------------------------------------------------------------------------- /sample/test_structures/laves/MgNi2_mp-2675_conventional_standard.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/laves/MgNi2_mp-2675_conventional_standard.cif -------------------------------------------------------------------------------- /sample/test_structures/laves/MgZn2_mp-1124_conventional_standard.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/test_structures/laves/MgZn2_mp-1124_conventional_standard.cif -------------------------------------------------------------------------------- /sample/water.mol: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LiuJiuding/Chem4D/HEAD/sample/water.mol --------------------------------------------------------------------------------