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benchmark_jarvis.sh
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# https://pages.nist.gov/jarvis/databases
# 1. source="jarvis" database_name="dft_3d_2021" target="formation_energy_peratom"
python run.py with model_name=schnet exp_name=schnet_formation_energy_peratom database_name=dft_3d_2021 target=formation_energy_peratom
python run.py with model_name=cgcnn exp_name=cgcnn_formation_energy_peratom database_name=dft_3d_2021 target=formation_energy_peratom
python run.py with model_name=alignn exp_name=alignn_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 model_name=schnet exp_name=schnet_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
python run.py with model_name=cgcnn exp_name=cgcnn_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
python run.py with model_name=alignn exp_name=alignn_optb88vdw_bandgap database_name=dft_3d_2021 target=optb88vdw_bandgap
# 3. source="jarvis" database_name="dft_3d_2021" target="ehull"
python run.py with model_name=schnet exp_name=schnet_ehull database_name=dft_3d_2021 target=ehull
python run.py with model_name=cgcnn exp_name=cgcnn_ehull database_name=dft_3d_2021 target=ehull
python run.py with model_name=alignn exp_name=alignn_ehull database_name=dft_3d_2021 target=ehull
# 4. source="jarvis" database_name="dft_3d_2021" target="bulk_modulus_kv"
python run.py with model_name=schnet exp_name=schnet_bulk_modulus_kv database_name=dft_3d_2021 target=bulk_modulus_kv
python run.py with model_name=cgcnn exp_name=cgcnn_bulk_modulus_kv database_name=dft_3d_2021 target=bulk_modulus_kv
python run.py with model_name=alignn exp_name=alignn_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 model_name=schnet exp_name=schnet_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv
python run.py with model_name=cgcnn exp_name=cgcnn_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv
python run.py with model_name=alignn exp_name=alignn_shear_modulus_gv database_name=dft_3d_2021 target=shear_modulus_gv