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benchmark_jarvis.sh
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benchmark_jarvis.sh
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# https://pages.nist.gov/jarvis/databases
project_name=crystal_gnn_v0.0.1
source=jarvis
# 1. source="jarvis" database_name="dft_3d_2021" target="formation_energy_peratom"
python run.py with cgcnn project_name=$project_name source=$source exp_name=cgcnn_formation_energy_peratom database_name=dft_3d_2021 target=formation_energy_peratom
python run.py with schnet project_name=$project_name source=$source exp_name=schnet_formation_energy_peratom database_name=dft_3d_2021 target=formation_energy_peratom
python run.py with megnet project_name=$project_name source=$source exp_name=megnet_formation_energy_peratom database_name=dft_3d_2021 target=formation_energy_peratom
# 2. source="jarvis" database_name="dft_3d_2021" target="optb88vdw_bandgap"
python run.py with cgccn project_name=$project_name source=$source exp_name=cgcnn_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
python run.py with schnet project_name=$project_name source=$source exp_name=schnet_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
python run.py with megnet project_name=$project_name source=$source exp_name=megnet_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
# 3. source="jarvis" database_name="dft_3d_2021" target="ehull"
python run.py with cgccn project_name=$project_name source=$source exp_name=cgcnn_ehull database_name=dft_3d_2021 target=ehull
python run.py with schnet project_name=$project_name source=$source exp_name=schnet_ehull database_name=dft_3d_2021 target=ehull
python run.py with megnet project_name=$project_name source=$source exp_name=megnet_ehull database_name=dft_3d_2021 target=ehull
# 4. source="jarvis" database_name="dft_3d_2021" target="bulk_modulus_kv"
python run.py with cgccn project_name=$project_name source=$source exp_name=cgcnn_bulk_modulus_kv database_name=dft_3d_2021 target=bulk_modulus_kv
python run.py with schnet project_name=$project_name source=$source exp_name=schnet_bulk_modulus_kv database_name=dft_3d_2021 target=bulk_modulus_kv
python run.py with megnet project_name=$project_name source=$source exp_name=megnet_bulk_modulus_kv database_name=dft_3d_2021 target=bulk_modulus_kv
# 5. source="jarvis" database_name="dft_3d_2021" target="shear_modulus_gv"
python run.py with cgccn project_name=$project_name source=$source exp_name=cgcnn_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv
python run.py with schnet project_name=$project_name source=$source exp_name=schnet_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv
python run.py with megnet project_name=$project_name source=$source exp_name=megnet_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv