├── .devcontainer └── devcontainer.json ├── .github ├── dependabot.yml └── workflows │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── docs ├── 404.html ├── CNAME ├── Gemfile ├── _config.yml ├── _layouts │ ├── default.html │ ├── home.html │ └── search.html ├── _posts │ ├── 2013-01-01-Bandstructure of NiO.html │ ├── 2013-01-01-Basic functionality.html │ ├── 2013-01-01-Calculating Reaction Energies with the Materials API.html │ ├── 2013-01-01-Calculating XRD patterns.html │ ├── 2013-01-01-Explanation of Corrections.html │ ├── 2013-01-01-Getting crystal structures from online sources.html │ ├── 2013-01-01-Molecule.html │ ├── 2013-01-01-Ordering Disordered Structures.html │ ├── 2013-01-01-Plotting and Analyzing a Phase Diagram using the Materials API.html │ ├── 2013-01-01-Plotting the electronic structure of Fe.html │ ├── 2013-01-01-Units.html │ ├── 2016-09-25-Plotting phonon bandstructure and dos.html │ ├── 2017-03-02-Getting data from Materials Project.html │ ├── 2017-04-03-Slab generation and Wulff shape.html │ ├── 2017-04-14-Inputs and Analysis of VASP runs.html │ ├── 2017-05-11-Running Jupyter Notebook on clusters.html │ ├── 2017-09-03-Analyze and plot band structures.html │ ├── 2017-12-15-Plotting a Pourbaix Diagram.html │ ├── 2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.html │ ├── 2018-03-09-Computing the Reaction Diagram between Two Compounds.html │ ├── 2018-03-14-Plotting COHP from LOBSTER.html │ ├── 2018-07-24-Adsorption on solid surfaces.html │ ├── 2018-09-25-Structure Prediction using Pymatgen and the Materials API.html │ ├── 2018-11-6-Dopant suggestions using Pymatgen.html │ ├── 2019-01-04-How to use Boltztra2 interface.html │ ├── 2019-01-04-How to use Boltztrap2 interface.html │ ├── 2019-01-11-How to plot and evaluate output files from Lobster.html │ ├── 2019-03-11-Interface Reactions.html │ ├── 2020-07-15-How to plot a Fermi surface.html │ ├── 2021-08-26-Magnetic Structure Generation as Input for Initial DFT Calculations.html │ ├── 2021-5-12-Explanation of Corrections.html │ ├── 2022-07-23 Interactive Crystal Toolkit Structure Viewer.html │ ├── 2023-12-31-FHI-aims-example.html │ └── 2024-06-28-Charge_Density_Difference.html ├── assets │ └── css │ │ └── style.scss ├── favicon.ico ├── index.md ├── js │ └── search.js └── search.md ├── notebooks ├── 2013-01-01-Basic functionality.ipynb ├── 2013-01-01-Calculating Reaction Energies with the Materials API.ipynb ├── 2013-01-01-Calculating XRD patterns.ipynb ├── 2013-01-01-Getting crystal structures from online sources.ipynb ├── 2013-01-01-Molecule.ipynb ├── 2013-01-01-Ordering Disordered Structures.ipynb ├── 2013-01-01-Plotting and Analyzing a Phase Diagram using the Materials API.ipynb ├── 2013-01-01-Plotting the electronic structure of Fe.ipynb ├── 2013-01-01-Units.ipynb ├── 2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 1 - Structure Generation.ipynb ├── 2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb ├── 2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 3 - Diffusivity and Ionic Conductivity.ipynb ├── 2016-09-25-Plotting phonon bandstructure and dos.ipynb ├── 2017-03-02-Getting data from Materials Project.ipynb ├── 2017-04-03-Slab generation and Wulff shape.ipynb ├── 2017-04-14-Inputs and Analysis of VASP runs.ipynb ├── 2017-05-11-Running Jupyter Notebook on clusters.ipynb ├── 2017-09-03-Analyze and plot band structures.ipynb ├── 2017-12-15-Plotting a Pourbaix Diagram.ipynb ├── 2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb ├── 2018-03-09-Computing the Reaction Diagram between Two Compounds.ipynb ├── 2018-03-14-Plotting COHP from LOBSTER.ipynb ├── 2018-07-24-Adsorption on solid surfaces.ipynb ├── 2018-09-25-Structure Prediction using Pymatgen and the Materials API.ipynb ├── 2018-11-6-Dopant suggestions using Pymatgen.ipynb ├── 2019-01-04-How to use Boltztrap2 interface - notest.ipynb ├── 2019-01-11-How to plot and evaluate output files from Lobster.ipynb ├── 2019-03-11-Interface Reactions.ipynb ├── 2020-07-15-How to plot a Fermi surface with Boltztrap - notest.ipynb ├── 2021-08-26-Magnetic Structure Generation as Input for Initial DFT Calculations.ipynb ├── 2021-5-12-Explanation of Corrections.ipynb ├── 2022-07-23 Interactive Crystal Toolkit Structure Viewer - notest.ipynb ├── 2022-07-23-matbench-dielectric-crystal-toolkit-structure.png ├── 2023-03-10-Plotting a Pourbaix Diagram-new.ipynb ├── 2023-12-31-FHI-aims-example.ipynb ├── 2024-06-28-Charge_Density_Difference.ipynb ├── 24-06-28_chgdiff.png ├── Al-band │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ └── vasprun.xml.gz ├── Al-dos │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ └── vasprun.xml.gz ├── Al-relax │ ├── Al.cif │ ├── INCAR │ ├── KPOINTS │ ├── OUTCAR │ ├── POSCAR │ ├── POTCAR │ └── vasprun.xml.gz ├── Al-static │ ├── INCAR │ ├── KPOINTS │ ├── OUTCAR │ ├── POSCAR │ ├── POTCAR │ └── vasprun.xml.gz ├── CsCl.cif ├── Figure_quartz.png ├── INCAR.lobster ├── MyInputFiles │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── POTCAR ├── PDF - alpha CsCl.png ├── PDF - beta CsCl.png ├── POSCAR ├── Si-relax.cif ├── Si-static │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── POTCAR ├── aimd_data │ ├── 1000.json │ ├── 1200.json │ ├── 600.json │ ├── 800.json │ ├── CHGCAR.vasp │ ├── EntryWithCollCode418490.cif │ ├── Isosurface_800K_0.png │ ├── POTCAR.gz │ ├── lpo_entries.json │ └── vasprun.xml.relax2.gz ├── boltztrap2_data │ ├── PbTe_bandstructure.json │ ├── boltztrap_BZ.cube.gz │ ├── fermi_surface_cbm_PbTe.png │ ├── fermi_surface_cbm_mp-12103.png │ ├── fermi_surface_vb_cb_AlAs.png │ ├── fermi_surface_vbm_PbTe.png │ ├── fermi_surface_vbm_PbTe_bzt2.png │ ├── vasprun-PbTe_uniform_bs.xml │ ├── vasprun.xml │ ├── vasprun_AlAs.xml.gz │ └── vasprun_mp-12103.xml.gz ├── chgcar_data │ ├── F_CHGCAR │ ├── LiMoS2_CHGCAR │ └── LiMoS2_F_CHGCAR ├── lfp.mcif ├── lobster_data │ ├── CHARGE.lobster │ ├── COHPCAR.lobster │ ├── DOSCAR.lobster │ ├── GaAs │ │ ├── CHARGE.lobster │ │ ├── COHPCAR.lobster_new │ │ ├── CONTCAR │ │ ├── COOPCAR.lobster │ │ ├── DOSCAR │ │ ├── DOSCAR.lobster │ │ ├── EIGENVAL │ │ ├── FATBAND_as2_4p.lobster │ │ ├── FATBAND_as2_4s.lobster │ │ ├── FATBAND_ga1_3d.lobster │ │ ├── FATBAND_ga1_4p.lobster │ │ ├── FATBAND_ga1_4s.lobster │ │ ├── GROSSPOP.lobster │ │ ├── IBZKPT │ │ ├── ICOHPLIST.lobster │ │ ├── ICOOPLIST.lobster │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POSCAR_new │ │ ├── POTCAR │ │ ├── lobsterin │ │ ├── lobsterout │ │ └── vasprun.xml │ ├── ICOHPLIST.lobster │ ├── POSCAR │ └── vasprun.xml ├── lobsterin ├── methane.xyz ├── slabs.png ├── species_dir │ └── 14_Si_default.gz ├── vasprun.Al.xml.gz ├── vasprun.dfpt.phonon.xml.gz └── workdir │ ├── aims.out.gz │ ├── control.in │ └── geometry.in ├── psp └── POT_GGA_PAW_PBE │ ├── POTCAR.Al.gz │ ├── POTCAR.Cl.gz │ ├── POTCAR.Cs_sv.gz │ ├── POTCAR.Li_sv.gz │ ├── POTCAR.P.gz │ ├── POTCAR.S.gz │ └── POTCAR.Si.gz ├── pyproject.toml ├── requirements-ci.txt ├── setup.cfg └── tasks.py /.devcontainer/devcontainer.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/matgenb/HEAD/.devcontainer/devcontainer.json -------------------------------------------------------------------------------- /.github/dependabot.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/matgenb/HEAD/.github/dependabot.yml -------------------------------------------------------------------------------- /.github/workflows/test.yml: -------------------------------------------------------------------------------- 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