LICENSE
MANIFEST.in
README.md
pyproject.toml
GalvCalc/__init__.py
GalvCalc/cli.py
GalvCalc.egg-info/PKG-INFO
GalvCalc.egg-info/SOURCES.txt
GalvCalc.egg-info/dependency_links.txt
GalvCalc.egg-info/entry_points.txt
GalvCalc.egg-info/requires.txt
GalvCalc.egg-info/top_level.txt
GalvCalc/anode/__init__.py
GalvCalc/anode/doping.py
GalvCalc/assets/logo.png
GalvCalc/cathode/__init__.py
GalvCalc/cathode/estimate_ic0.py
GalvCalc/cathode/hydrogen.py
GalvCalc/cathode/surfaces.py
GalvCalc/core/__init__.py
GalvCalc/core/ion_energy.yaml
GalvCalc/core/structures.py
GalvCalc/core/utils.py
GalvCalc/examples/Mg.vasp
GalvCalc/examples/Mg2Si.vasp
GalvCalc/examples/adsorption_analysis.csv
GalvCalc/examples/galvcalc_demo.ipynb
GalvCalc/examples/demo_output/adsorption_sites_111.png
GalvCalc/examples/demo_output/area_ratio_optimization.png
GalvCalc/examples/demo_output/content_scan.png
GalvCalc/examples/demo_output/polarization_mg_phases.png
GalvCalc/examples/demo_output/polarization_single_fe.png
GalvCalc/examples/demo_output/wulff_Mg2Si.png
GalvCalc/examples/surface/CaMg2_111_4.vasp
GalvCalc/examples/surface/CeMg12_101_1.vasp
GalvCalc/examples/surface/LaMg12_001_2.vasp
GalvCalc/examples/surface/Mg17Al12_111_2.vasp
GalvCalc/examples/surface/Mg2Al3_001_5.vasp
GalvCalc/examples/surface/Mg2Si_110_1.vasp
GalvCalc/examples/surface/MgZn2_111_4.vasp
GalvCalc/examples/surface/Mg_001_1.vasp
GalvCalc/examples/surface/NdMg3_110_1.vasp
GalvCalc/examples/surface/Y5Mg24_100_1.vasp
GalvCalc/polarization/__init__.py
GalvCalc/polarization/area_ratio.py
GalvCalc/polarization/content_scan.py
GalvCalc/polarization/curve_plot.py
GalvCalc/predictor/__init__.py
GalvCalc/predictor/Gads/__init__.py
GalvCalc/predictor/Gads/data/README.md
GalvCalc/predictor/Gads/data/periodic_table.json
GalvCalc/predictor/Gads/data/periodic_table_complex.json
GalvCalc/predictor/Gads/data/trainset_loop7.xlsx
GalvCalc/predictor/Gads/data/uoe.json
GalvCalc/predictor/Gads/data/wf.json
GalvCalc/predictor/Gads/utils/ActiveLearningPred.py
GalvCalc/predictor/Gads/utils/__init__.py
GalvCalc/predictor/Gads/utils/saved_model.pkl
GalvCalc/predictor/Gads/utils/structure.py
GalvCalc/predictor/surface_properties/__init__.py
GalvCalc/predictor/surface_properties/atom_init.json
GalvCalc/predictor/surface_properties/predict_surf.py
GalvCalc/predictor/surface_properties/cgcnn/__init__.py
GalvCalc/predictor/surface_properties/cgcnn/data.py
GalvCalc/predictor/surface_properties/cgcnn/model.py
GalvCalc/predictor/surface_properties/models/__init__.py
GalvCalc/predictor/surface_properties/models/model_best.pth.tar