DFT的matlab源代码-ElemNet:仅从元素组成深度学习材料化学以增强材料性能预测
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2021-05-26
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ElemNet-master.zip （72个子文件） 
ElemNet-master images 
oqmd_approach.png 238KB ElemNet-TL.png 138KB chemical-interpolation figures 
TiO-binary.pdf 33KB NaMnO-ternary.png 566KB TiO-binary.png 241KB NaMnO-ternary.pdf 112KB
plot-results.ipynb 133KB make-search-space.in 727B make-search-space-physical.in 737B generate-features.scala 1KB .ipynb_checkpoints create-training-sets-checkpoint.ipynb 26KB plot-results-checkpoint.ipynb 133KB create-training-sets.ipynb 23KB datasets .ipynb_checkpoints README-checkpoint.md 911B README.md 911B data README.md 125B .gitkeep 0B colors.json 186B icsd-search .gitkeep 0B evaluate-predictions best_ternaries.csv 128B new-datasets README.md 154B ternary_systems.csv 131B find-similar-compounds.ipynb 22KB binary_systems.csv 130B interesting_compounds.list 421B where-are-stable-compositions.ipynb 19KB missing-icsd.ipynb 27KB pick-interesting-compounds.ipynb 22KB which-systems-were-modified.ipynb 343KB .ipynb_checkpoints pick-interesting-compounds-checkpoint.ipynb 22KB which-systems-were-modified-checkpoint.ipynb 343KB find-similar-compounds-checkpoint.ipynb 22KB missing-icsd-checkpoint.ipynb 27KB where-are-stable-compositions-checkpoint.ipynb 19KB elemnet data_preprocess.ipynb 131KB train_utils.py 3KB sample sample_model.meta 244KB checkpoint 81B sample.log 1.33MB sample-run.config 601B sample_model.index 3KB .ipynb_checkpoints sample-checkpoint.log 1.33MB sample-run-checkpoint.config 601B create_holdout.ipynb 9KB tmp checkpoint 143B model.ckpt.index 3KB model.ckpt.meta 261KB magpie README.md 52B make_prediction.ipynb 15KB data_utils.py 11KB .ipynb_checkpoints data_preprocess-checkpoint.ipynb 131KB make_prediction-checkpoint.ipynb 15KB create_holdout-checkpoint.ipynb 9KB README-checkpoint.md 5KB data_utils-checkpoint.py 11KB dl_regressors-checkpoint.py 14KB README.md 5KB dl_regressors.py 14KB COPYRIGHT 2KB
requirements.txt 136B .ipynb_checkpoints COPYRIGHT-checkpoint 2KB requirements-checkpoint.txt 136B README-checkpoint.md 6KB README.md 6KB layer-projection plot-layers.ipynb 633KB figures layer-projection.pdf 246KB layer-projection.png 481KB activations AB-set_act.csv 1.62MB elem_act.csv 41KB .ipynb_checkpoints plot-layers-checkpoint.ipynb 633KB datasets AB-set.csv 1.31MB .gitattributes 0B
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