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--- |
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license: mit |
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pipeline_tag: graph-ml |
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--- |
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# Shift Current Prediction (DPA3-$\sigma$) |
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This model is based on the DPA3 architecture for predicting shift current in materials. |
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The training data follow a **long-tail distribution**, thus the model is trained in **log1p space** using `log1p(x) = log(1 + x)`. Predictions are also in log1p space. |
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## Dependency |
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Install DeepMD: |
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```bash |
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pip install deepmd-kit |
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```` |
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## Usage |
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Basic command: |
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```bash |
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dp --pt test \ |
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-m model.weights.pt \ |
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-f [INPUT_FILE] \ |
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-n 0 \ |
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-d [OUTPUT_PREFIX] |
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``` |
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* `-m model.weights.pt`: path to the trained model. |
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* `-f [INPUT_FILE]`: a text file listing all systems to be evaluated. |
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* `-d [OUTPUT_PREFIX]`: prefix of the output result files. |
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Example: |
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```bash |
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dp --pt test \ |
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-m model.weights.pt \ |
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-f sys_test.txt \ |
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-n 0 \ |
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-d test_result |
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``` |
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## Input format |
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### 1. System list file (`[INPUT_FILE]`) |
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`[INPUT_FILE]` is a plain text file. |
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Each line contains the path to a DeepMD-format system directory, for example: |
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```text |
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.../mp-14_Se_32_spg152_gap0.88eV/ |
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.../mp-19_Te_32_spg152_gap0.19eV/ |
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.../mp-154_N2_23_spg198_gap7.34eV/ |
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.../mp-181_KGa3_spg119_gap0.22eV/ |
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.../mp-189_SiRu_23_spg198_gap0.23eV/ |
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``` |
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### 2. System directory layout (DeepMD npy format) |
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Each system directory must follow the standard DeepMD **npy** structure, such as: |
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```text |
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system_X/ |
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└── set.000/ |
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├── box.npy |
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├── coord.npy |
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├── v.npy |
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├── type_map.raw |
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└── type.raw |
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``` |
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Notes: |
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* The `.npy` dataset can be converted from VASP using official DeepMD tools. |
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* A placeholder `v.npy` file is required; writing zeros in it is sufficient. |
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## Output |
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Running inference produces a file like: |
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```text |
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test_result_property.out.0 |
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``` |
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A typical block looks like: |
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```text |
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# /path/to/system_X/: data_property pred_property |
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0.0000000000000000e+00 2.04... |
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# /path/to/system_Y/: data_property pred_property |
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0.0000000000000000e+00 2.35... |
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``` |
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* Lines starting with `#` indicate the system being evaluated. |
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* Each numeric line contains the reference value (if available) and the model prediction. |
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