├── .github └── workflows │ └── doc.yml ├── .gitignore ├── CHANGELOG.md ├── CITATION.cff ├── LICENSE ├── README.md ├── ai2_kit ├── __init__.py ├── algorithm │ ├── __init__.py │ ├── aos_analysis.py │ ├── proton_transfer.py │ ├── reweighting.py │ └── uninmr │ │ ├── __init__.py │ │ ├── data │ │ ├── __init__.py │ │ ├── conformer_dataset.py │ │ ├── cropping_dataset.py │ │ ├── distance_dataset.py │ │ ├── key_dataset.py │ │ ├── lattice_dataset.py │ │ ├── lmdb_dataset.py │ │ ├── mask_points_chunk_dataset.py │ │ ├── mask_points_dataset.py │ │ ├── normalize_dataset.py │ │ ├── pad_dataset.py │ │ ├── remove_hydrogen_dataset.py │ │ ├── resample_dataset.py │ │ └── select_token_dataset.py │ │ ├── infer.py │ │ ├── losses │ │ ├── __init__.py │ │ ├── atom_regloss.py │ │ ├── regloss.py │ │ ├── unimat.py │ │ └── unimat_rcut.py │ │ ├── models │ │ ├── __init__.py │ │ ├── transformer_encoder_with_pair.py │ │ └── unimat.py │ │ ├── tasks │ │ ├── __init__.py │ │ ├── unimat.py │ │ ├── unimat_rcut.py │ │ └── uninmr.py │ │ └── utils │ │ ├── __init__.py │ │ ├── data_preparation │ │ ├── __init__.py │ │ ├── nmrshiftdb2_2018.py │ │ ├── nmrshiftdb2_2024.py │ │ ├── qm9nmr.py │ │ └── write_lmdb.py │ │ ├── data_scaler.py │ │ ├── get_result.py │ │ └── parse.py ├── core │ ├── __init__.py │ ├── artifact.py │ ├── checkpoint.py │ ├── cmd.py │ ├── connector.py │ ├── executor.py │ ├── future.py │ ├── job.py │ ├── log.py │ ├── pydantic.py │ ├── queue_system.py │ ├── resource_manager.py │ ├── script.py │ └── util.py ├── domain │ ├── __init__.py │ ├── anyware.py │ ├── asap.py │ ├── constant.py │ ├── cp2k.py │ ├── data.py │ ├── deepmd.py │ ├── dpff.py │ ├── dplr.py │ ├── iface.py │ ├── lammps.py │ ├── lasp.py │ ├── selector.py │ ├── updater.py │ ├── util.py │ └── vasp.py ├── feat │ ├── __init__.py │ ├── catalysis │ │ ├── __init__.py │ │ ├── constant.py │ │ └── ui.py │ └── spectrum │ │ ├── __init__.py │ │ ├── lmbtr │ │ ├── lmbtr_utils.py │ │ └── xyz_utils.py │ │ ├── md_spectra │ │ ├── __init__.py │ │ ├── function_atomic.py │ │ ├── function_cal_corr.py │ │ ├── function_ft.py │ │ ├── function_prepare.py │ │ └── lib.py │ │ ├── smiviz │ │ ├── __init__.py │ │ └── gapplot.py │ │ └── viber.py ├── lib │ ├── __init__.py │ ├── constant.py │ └── plumed.py ├── main.py ├── res │ ├── __init__.py │ └── catalysis │ │ ├── cp2k.inp │ │ ├── deepmd.json │ │ ├── gen-cp2k-aimd.formily.json │ │ ├── gen-label-explore.formily.json │ │ ├── gen-lammps.formily.json │ │ ├── gen-training.formily.json │ │ ├── lammps-post.inp │ │ ├── mlp-training.yml │ │ └── selector.formily.json ├── tool │ ├── __init__.py │ ├── ase.py │ ├── batch.py │ ├── deepmd.py │ ├── dpdata.py │ ├── frame.py │ ├── hpc.py │ ├── lammps.py │ ├── misc.py │ ├── model_devi.py │ └── yaml.py └── workflow │ ├── __init__.py │ ├── cll_mlp.py │ └── fep_mlp.py ├── doc ├── manual │ ├── ai2-spectr-ir-raman.md │ ├── ai2cat.md │ ├── aos-analysis.md │ ├── ase.md │ ├── batch.md │ ├── checkpoint.md │ ├── cll-workflow.md │ ├── cll-workflow.zh.md │ ├── dpdata.md │ ├── hpc-executor.md │ ├── hpc-executor.zh.md │ ├── model-deviation.md │ ├── nmrnet.md │ ├── proton-transfer.md │ ├── references.md │ ├── reweighting.md │ └── tips.md └── res │ ├── cll-mlp-diagram.svg │ ├── distance-to-interface.png │ ├── logo.png │ ├── nmr.png │ ├── proton-transfer-test-trajectory.xyz │ └── proton-transfer.mp4 ├── example ├── config │ └── cll-mlp-training │ │ ├── README.md │ │ ├── artifact.yml │ │ ├── executor.yml │ │ ├── explore-anyware.yml │ │ ├── explore-lammps.yml │ │ ├── explore-lasp.yml │ │ ├── label-cp2k.yml │ │ ├── label-vasp.yml │ │ ├── selector-model-devi.yml │ │ ├── train-deepmd.yml │ │ └── workflow-common.yml ├── script │ └── simple-workflow.py ├── show.ipynb ├── show_03ai2-kit.ipynb ├── show_lmbtr.ipynb ├── show_xyz.ipynb └── use-case │ └── fep-hf │ ├── cp2k-fin.inp │ ├── cp2k-ini.inp │ ├── deepmd.json │ ├── executor.yml │ └── workflow.yml ├── jupyter-book ├── _config.yml ├── _toc.yml ├── doc ├── intro.md ├── notebook └── references.bib ├── notebook └── ai2cat.ipynb ├── poetry.lock ├── pyproject.toml └── tests ├── __init__.py ├── all-in-one.yaml ├── configs ├── artifacts.yaml ├── lsf-hpc-workflow.yaml ├── lsf-hpc.yaml ├── slurm-hpc-workflow.yaml ├── slurm-hpc.yaml └── workflow.yaml ├── data-sample ├── cp2k_nacl_finite_field │ ├── coord.xyz │ ├── input.inp │ ├── output │ ├── wannier.xyz │ └── wannier_with_ion.xyz ├── cp2k_wannier_localization │ ├── run.sh │ ├── task.000 │ │ ├── coord.xyz │ │ ├── input.inp │ │ ├── output │ │ ├── wannier.xyz │ │ └── wannier_spread.out │ └── task.001 │ │ ├── coord.xyz │ │ ├── input.inp │ │ ├── output │ │ ├── wannier.xyz │ │ └── wannier_spread.out ├── cp2k_wannier_sort_test │ ├── coord.xyz │ ├── make_configs.py │ ├── random │ │ ├── coord.xyz │ │ ├── input.inp │ │ ├── output │ │ ├── script │ │ └── wannier.xyz │ ├── random_ids.txt │ └── sorted │ │ ├── coord.xyz │ │ ├── input.inp │ │ ├── output │ │ ├── script │ │ └── wannier.xyz ├── cp2k_wannier_zero_atomic_weight │ ├── coord.xyz │ ├── coord_n_cell.inc │ ├── 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