├── .gitignore ├── LICENSE ├── README.md ├── docs ├── Schematic.png ├── alloy_mp_ids.json ├── element_weight.png ├── energy_change_comparison-rnet.png ├── energy_differences_distribution.png ├── lcurve.png ├── metal_mp_ids.json ├── metals.png ├── molecule.png ├── opt_energy_change_comparison.png ├── opt_force_change_comparison.png ├── slabs-Au-CO.png ├── slabs-Fe100-Fischer_Tropsch.png ├── slabs-RuIr-NH3.png ├── ts_energy_change_comparison.png └── ts_force_change_comparison.png ├── examples ├── 2D │ ├── flow.py │ ├── input │ └── utils │ │ ├── INCAR_MD │ │ ├── INCAR_OPT │ │ └── sub.vasp ├── README.md ├── bulk │ ├── flow.py │ ├── input │ ├── record.txt │ └── utils │ │ ├── INCAR_MD │ │ ├── INCAR_OPT │ │ └── vasp.sub ├── cluster │ ├── flow.py │ ├── input │ ├── record.txt │ └── utils │ │ ├── INCAR_MD │ │ ├── INCAR_OPT │ │ └── sub.vasp ├── molecule │ ├── flow.py │ ├── input │ ├── record.txt │ └── utils │ │ ├── INCAR_MD │ │ ├── INCAR_OPT │ │ └── sub.vasp └── slab │ ├── flow.py │ ├── input │ ├── record.txt │ └── utils │ ├── INCAR_MD │ ├── INCAR_OPT │ └── vasp.sub ├── generation ├── README.md ├── element_list.json ├── get-bulk.py ├── get-slab.py ├── material.json ├── molecule.json └── plotter.py ├── postworkflow ├── README.md ├── RNET │ ├── MakeSlab.py │ ├── README.md │ ├── RNet.py │ ├── energy_change_comparison-rnet.png │ ├── example │ │ ├── Pt100_0-H2.vasp │ │ ├── Pt100_1-H.vasp │ │ ├── Pt100_10-O2.vasp │ │ ├── Pt100_11-CHO.vasp │ │ ├── Pt100_12-CH3O.vasp │ │ ├── Pt100_13-H2O2.vasp │ │ ├── Pt100_15-CH2O.vasp │ │ ├── Pt100_18-CHO.vasp │ │ ├── Pt100_19-HO2.vasp │ │ ├── Pt100_2-O.vasp │ │ ├── Pt100_24-CH2O.vasp │ │ ├── Pt100_25-CO.vasp │ │ ├── Pt100_26-CH4O.vasp │ │ ├── Pt100_3-CH3.vasp │ │ ├── Pt100_4-CH.vasp │ │ ├── Pt100_40-CH2O2.vasp │ │ ├── Pt100_41-CHO2.vasp │ │ ├── Pt100_43-CH2O2.vasp │ │ ├── Pt100_49-CH3O2.vasp │ │ ├── Pt100_5-H2O.vasp │ │ ├── Pt100_50-CO2.vasp │ │ ├── Pt100_6-CH4.vasp │ │ ├── Pt100_61-CH3O2.vasp │ │ ├── Pt100_67-CH2O2.vasp │ │ ├── Pt100_7-CH2.vasp │ │ ├── Pt100_70-CHO2.vasp │ │ ├── Pt100_72-CHO2.vasp │ │ ├── Pt100_77-CHO2.vasp │ │ ├── Pt100_78-CH4O2.vasp │ │ ├── Pt100_79-CO2.vasp │ │ ├── Pt100_8-HO.vasp │ │ ├── Pt100_83-CH2O2.vasp │ │ ├── Pt100_87-CH3O2.vasp │ │ ├── Pt100_89-CH2O2.vasp │ │ ├── Pt100_9-C.vasp │ │ ├── Pt100_99-CH4O2.vasp │ │ ├── Pt110_0-H2.vasp │ │ ├── Pt110_1-H.vasp │ │ ├── Pt110_10-O2.vasp │ │ ├── Pt110_11-CHO.vasp │ │ ├── Pt110_12-CH3O.vasp │ │ ├── Pt110_13-H2O2.vasp │ │ ├── Pt110_15-CH2O.vasp │ │ ├── Pt110_18-CHO.vasp │ │ ├── Pt110_19-HO2.vasp │ │ ├── Pt110_2-O.vasp │ │ ├── Pt110_24-CH2O.vasp │ │ ├── Pt110_25-CO.vasp │ │ ├── Pt110_26-CH4O.vasp │ │ ├── Pt110_3-CH3.vasp │ │ ├── Pt110_4-CH.vasp │ │ ├── Pt110_40-CH2O2.vasp │ │ ├── Pt110_41-CHO2.vasp │ │ ├── Pt110_43-CH2O2.vasp │ │ ├── Pt110_49-CH3O2.vasp │ │ ├── Pt110_5-H2O.vasp │ │ ├── Pt110_50-CO2.vasp │ │ ├── Pt110_6-CH4.vasp │ │ ├── Pt110_61-CH3O2.vasp │ │ ├── Pt110_67-CH2O2.vasp │ │ ├── Pt110_7-CH2.vasp │ │ ├── Pt110_70-CHO2.vasp │ │ ├── Pt110_72-CHO2.vasp │ │ ├── Pt110_77-CHO2.vasp │ │ ├── Pt110_78-CH4O2.vasp │ │ ├── Pt110_79-CO2.vasp │ │ ├── Pt110_8-HO.vasp │ │ ├── Pt110_83-CH2O2.vasp │ │ ├── Pt110_87-CH3O2.vasp │ │ ├── Pt110_89-CH2O2.vasp │ │ ├── Pt110_9-C.vasp │ │ ├── Pt110_99-CH4O2.vasp │ │ ├── Pt111_0-H2.vasp │ │ ├── Pt111_1-H.vasp │ │ ├── Pt111_10-O2.vasp │ │ ├── Pt111_11-CHO.vasp │ │ ├── Pt111_12-CH3O.vasp │ │ ├── Pt111_13-H2O2.vasp │ │ ├── Pt111_15-CH2O.vasp │ │ ├── Pt111_18-CHO.vasp │ │ ├── Pt111_19-HO2.vasp │ │ ├── Pt111_2-O.vasp │ │ ├── Pt111_24-CH2O.vasp │ │ ├── Pt111_25-CO.vasp │ │ ├── Pt111_26-CH4O.vasp │ │ ├── Pt111_3-CH3.vasp │ │ ├── Pt111_4-CH.vasp │ │ ├── Pt111_40-CH2O2.vasp │ │ ├── Pt111_41-CHO2.vasp │ │ ├── Pt111_43-CH2O2.vasp │ │ ├── Pt111_49-CH3O2.vasp │ │ ├── Pt111_5-H2O.vasp │ │ ├── Pt111_50-CO2.vasp │ │ ├── Pt111_6-CH4.vasp │ │ ├── Pt111_61-CH3O2.vasp │ │ ├── Pt111_67-CH2O2.vasp │ │ ├── Pt111_7-CH2.vasp │ │ ├── Pt111_70-CHO2.vasp │ │ ├── Pt111_72-CHO2.vasp │ │ ├── Pt111_77-CHO2.vasp │ │ ├── Pt111_78-CH4O2.vasp │ │ ├── Pt111_79-CO2.vasp │ │ ├── Pt111_8-HO.vasp │ │ ├── Pt111_83-CH2O2.vasp │ │ ├── Pt111_87-CH3O2.vasp │ │ ├── Pt111_89-CH2O2.vasp │ │ ├── Pt111_9-C.vasp │ │ ├── Pt111_99-CH4O2.vasp │ │ ├── Reaction_Net.png │ │ ├── id2chem.txt │ │ ├── material_db.py │ │ ├── molecule_db.py │ │ └── reaction_db.txt │ ├── plot_all.py │ └── utilis │ │ ├── id2chem.txt │ │ ├── material_db.py │ │ ├── molecule_db.py │ │ └── reaction_db.txt ├── optdp │ ├── POSCAR │ ├── flowopt.py │ ├── frozen_model.pth │ ├── plotEF.py │ └── utils │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POTCAR │ │ ├── __init.py__ │ │ ├── finetune1.json │ │ ├── sub.dp │ │ └── sub.vasp ├── optoc │ ├── POSCAR │ ├── flowopt.py │ ├── ocase.py │ ├── plotEF.py │ └── utils │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POTCAR │ │ ├── __init__.py │ │ ├── base.yml │ │ ├── finetune1.json │ │ ├── finetune1.yml │ │ ├── main.py │ │ ├── sub.dp │ │ ├── sub.oc │ │ ├── sub.vasp │ │ └── toasedb.py ├── tsdp │ ├── OUTCARfs │ ├── OUTCARis │ ├── POSCARfs │ ├── POSCARis │ ├── flowts.py │ ├── frozen_model.pth │ ├── plotEF-ts.py │ └── utils │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POTCAR │ │ ├── finetune1.json │ │ ├── sub.dp │ │ └── sub.vasp └── tsoc │ ├── OUTCARfs │ ├── OUTCARis │ ├── POSCARfs │ ├── POSCARis │ ├── flowts.py │ └── utils │ ├── INCAR │ ├── KPOINTS │ ├── POTCAR │ ├── __init__.py │ ├── finetune1.yml │ ├── main.py │ ├── neb.traj │ ├── neb_forces.png │ ├── neb_path_0.png │ ├── neb_path_2.png │ ├── plotneb.py │ ├── sub.oc │ ├── sub.vasp │ ├── toasedb.py │ ├── uncertain-ave.py │ └── uncertain.py ├── scripts ├── README.md ├── cal_nframes.py ├── cif2pos.py ├── get-cluster.py ├── json2cif.py ├── make_test.py ├── sim_model.py └── xyz2pos.py ├── structure_db ├── 2D-raw.tgz ├── 2D.tgz ├── README.md ├── bulk.tgz ├── cluster-raw.tgz ├── cluster.tgz ├── molecule-raw.tgz ├── molecule.tgz └── slab.tgz ├── train ├── README.md ├── dpa1 │ ├── checkpoint │ ├── frozen_model-1000w-metal.pth │ ├── frozen_model-180w.pth │ ├── frozen_model-370w-metal.pth │ ├── input.json │ ├── lcurve-all │ └── model.ckpt-10000000.pt └── gemnet-oc │ ├── finetune1.yml │ ├── outall │ └── sub.oc └── vaspworkflow ├── POSCAR ├── POSCAR-132741 ├── POSCAR-132741d │ ├── MD │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── HILLSPOT │ │ ├── IBZKPT │ │ ├── ICONST │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── record.txt │ │ ├── slurm-305736.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── slurm-305729.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ └── POSCAR ├── POSCAR-132742 ├── POSCAR-132742d │ ├── MD │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── HILLSPOT │ │ ├── IBZKPT │ │ ├── ICONST │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── record.txt │ │ ├── slurm-305733.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── slurm-305727.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ └── POSCAR ├── POSCAR-132743 ├── POSCAR-132743d │ ├── MD │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── HILLSPOT │ │ ├── IBZKPT │ │ ├── ICONST │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── record.txt │ │ ├── slurm-305735.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── slurm-305731.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ └── POSCAR ├── POSCAR-132744 ├── POSCAR-132744d │ ├── MD │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── HILLSPOT │ │ ├── IBZKPT │ │ ├── ICONST │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── record.txt │ │ ├── slurm-305734.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── PROCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── slurm-305730.out │ │ ├── sub.vasp │ │ ├── vasp.err │ │ ├── vasp.out │ │ ├── vaspout.h5 │ │ └── vasprun.xml │ └── POSCAR ├── POSCAR-132745 └── POSCAR-132745d │ ├── MD │ ├── CHG │ ├── CHGCAR │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── HILLSPOT │ ├── IBZKPT │ ├── ICONST │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── POTCAR │ ├── PROCAR │ ├── REPORT │ ├── WAVECAR │ ├── XDATCAR │ ├── record.txt │ ├── slurm-305732.out │ ├── sub.vasp │ ├── vasp.err │ ├── vasp.out │ ├── vaspout.h5 │ └── 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