README.md
setup.py
moftransformer/__init__.py
moftransformer/config.py
moftransformer/config_ex.py
moftransformer/predict.py
moftransformer/run.py
moftransformer/test.py
moftransformer.egg-info/PKG-INFO
moftransformer.egg-info/SOURCES.txt
moftransformer.egg-info/dependency_links.txt
moftransformer.egg-info/entry_points.txt
moftransformer.egg-info/requires.txt
moftransformer.egg-info/top_level.txt
moftransformer/assets/__init__.py
moftransformer/assets/bbs.json
moftransformer/assets/colors.py
moftransformer/assets/topology.json
moftransformer/cli/__init__.py
moftransformer/cli/download.py
moftransformer/cli/install_griday.py
moftransformer/cli/main.py
moftransformer/cli/predict.py
moftransformer/cli/run.py
moftransformer/cli/test.py
moftransformer/cli/uninstall_griday.py
moftransformer/database/__init__.py
moftransformer/datamodules/__init__.py
moftransformer/datamodules/datamodule.py
moftransformer/datamodules/dataset.py
moftransformer/examples/__init__.py
moftransformer/examples/dataset/test_example.json
moftransformer/examples/dataset/train_example.json
moftransformer/examples/dataset/val_example.json
moftransformer/examples/dataset/test/etc+N80+N60+E173+E76.cif
moftransformer/examples/dataset/test/etc+N80+N60+E173+E76.graphdata
moftransformer/examples/dataset/test/etc+N80+N60+E173+E76.grid
moftransformer/examples/dataset/test/etc+N80+N60+E173+E76.griddata16
moftransformer/examples/dataset/total/acs+N270+E33.cif
moftransformer/examples/dataset/total/acs+N270+E33.graphdata
moftransformer/examples/dataset/total/acs+N270+E33.grid
moftransformer/examples/dataset/total/acs+N270+E33.griddata16
moftransformer/examples/dataset/total/etc+N80+N60+E173+E76.cif
moftransformer/examples/dataset/total/etc+N80+N60+E173+E76.graphdata
moftransformer/examples/dataset/total/etc+N80+N60+E173+E76.grid
moftransformer/examples/dataset/total/etc+N80+N60+E173+E76.griddata16
moftransformer/examples/dataset/total/fee+N254+E185.cif
moftransformer/examples/dataset/total/fee+N254+E185.graphdata
moftransformer/examples/dataset/total/fee+N254+E185.grid
moftransformer/examples/dataset/total/fee+N254+E185.griddata16
moftransformer/examples/dataset/total/mok+N109+E146.cif
moftransformer/examples/dataset/total/mok+N109+E146.graphdata
moftransformer/examples/dataset/total/mok+N109+E146.grid
moftransformer/examples/dataset/total/mok+N109+E146.griddata16
moftransformer/examples/dataset/total/mrc+N568+N190+E116+E77.cif
moftransformer/examples/dataset/total/mrc+N568+N190+E116+E77.graphdata
moftransformer/examples/dataset/total/mrc+N568+N190+E116+E77.grid
moftransformer/examples/dataset/total/mrc+N568+N190+E116+E77.griddata16
moftransformer/examples/dataset/total/msp+N624+E8.cif
moftransformer/examples/dataset/total/msp+N624+E8.graphdata
moftransformer/examples/dataset/total/msp+N624+E8.grid
moftransformer/examples/dataset/total/msp+N624+E8.griddata16
moftransformer/examples/dataset/total/sml+N696+E182.cif
moftransformer/examples/dataset/total/sml+N696+E182.graphdata
moftransformer/examples/dataset/total/sml+N696+E182.grid
moftransformer/examples/dataset/total/sml+N696+E182.griddata16
moftransformer/examples/dataset/total/smm+N577+E166.cif
moftransformer/examples/dataset/total/smm+N577+E166.graphdata
moftransformer/examples/dataset/total/smm+N577+E166.grid
moftransformer/examples/dataset/total/smm+N577+E166.griddata16
moftransformer/examples/dataset/total/ukg+N387+E203.cif
moftransformer/examples/dataset/total/ukg+N387+E203.graphdata
moftransformer/examples/dataset/total/ukg+N387+E203.grid
moftransformer/examples/dataset/total/ukg+N387+E203.griddata16
moftransformer/examples/dataset/total/vmk+N489+E8.cif
moftransformer/examples/dataset/total/vmk+N489+E8.graphdata
moftransformer/examples/dataset/total/vmk+N489+E8.grid
moftransformer/examples/dataset/total/vmk+N489+E8.griddata16
moftransformer/examples/dataset/total/vna+N650+E120.cif
moftransformer/examples/dataset/total/vna+N650+E120.graphdata
moftransformer/examples/dataset/total/vna+N650+E120.grid
moftransformer/examples/dataset/total/vna+N650+E120.griddata16
moftransformer/examples/dataset/total/zzz+N96+N373+E34.cif
moftransformer/examples/dataset/total/zzz+N96+N373+E34.graphdata
moftransformer/examples/dataset/total/zzz+N96+N373+E34.grid
moftransformer/examples/dataset/total/zzz+N96+N373+E34.griddata16
moftransformer/examples/dataset/train/fee+N254+E185.cif
moftransformer/examples/dataset/train/fee+N254+E185.graphdata
moftransformer/examples/dataset/train/fee+N254+E185.grid
moftransformer/examples/dataset/train/fee+N254+E185.griddata16
moftransformer/examples/dataset/train/mok+N109+E146.cif
moftransformer/examples/dataset/train/mok+N109+E146.graphdata
moftransformer/examples/dataset/train/mok+N109+E146.grid
moftransformer/examples/dataset/train/mok+N109+E146.griddata16
moftransformer/examples/dataset/train/mrc+N568+N190+E116+E77.cif
moftransformer/examples/dataset/train/mrc+N568+N190+E116+E77.graphdata
moftransformer/examples/dataset/train/mrc+N568+N190+E116+E77.grid
moftransformer/examples/dataset/train/mrc+N568+N190+E116+E77.griddata16
moftransformer/examples/dataset/train/msp+N624+E8.cif
moftransformer/examples/dataset/train/msp+N624+E8.graphdata
moftransformer/examples/dataset/train/msp+N624+E8.grid
moftransformer/examples/dataset/train/msp+N624+E8.griddata16
moftransformer/examples/dataset/train/sml+N696+E182.cif
moftransformer/examples/dataset/train/sml+N696+E182.graphdata
moftransformer/examples/dataset/train/sml+N696+E182.grid
moftransformer/examples/dataset/train/sml+N696+E182.griddata16
moftransformer/examples/dataset/train/ukg+N387+E203.cif
moftransformer/examples/dataset/train/ukg+N387+E203.graphdata
moftransformer/examples/dataset/train/ukg+N387+E203.grid
moftransformer/examples/dataset/train/ukg+N387+E203.griddata16
moftransformer/examples/dataset/train/vmk+N489+E8.cif
moftransformer/examples/dataset/train/vmk+N489+E8.graphdata
moftransformer/examples/dataset/train/vmk+N489+E8.grid
moftransformer/examples/dataset/train/vmk+N489+E8.griddata16
moftransformer/examples/dataset/train/vna+N650+E120.cif
moftransformer/examples/dataset/train/vna+N650+E120.graphdata
moftransformer/examples/dataset/train/vna+N650+E120.grid
moftransformer/examples/dataset/train/vna+N650+E120.griddata16
moftransformer/examples/dataset/train/zzz+N96+N373+E34.cif
moftransformer/examples/dataset/train/zzz+N96+N373+E34.graphdata
moftransformer/examples/dataset/train/zzz+N96+N373+E34.grid
moftransformer/examples/dataset/train/zzz+N96+N373+E34.griddata16
moftransformer/examples/dataset/val/acs+N270+E33.cif
moftransformer/examples/dataset/val/acs+N270+E33.graphdata
moftransformer/examples/dataset/val/acs+N270+E33.grid
moftransformer/examples/dataset/val/acs+N270+E33.griddata16
moftransformer/examples/dataset/val/smm+N577+E166.cif
moftransformer/examples/dataset/val/smm+N577+E166.graphdata
moftransformer/examples/dataset/val/smm+N577+E166.grid
moftransformer/examples/dataset/val/smm+N577+E166.griddata16
moftransformer/examples/raw/acs+N270+E33.cif
moftransformer/examples/raw/etc+N80+N60+E173+E76.cif
moftransformer/examples/raw/fee+N254+E185.cif
moftransformer/examples/raw/mok+N109+E146.cif
moftransformer/examples/raw/mrc+N568+N190+E116+E77.cif
moftransformer/examples/raw/msp+N624+E8.cif
moftransformer/examples/raw/raw_example.json
moftransformer/examples/raw/sml+N696+E182.cif
moftransformer/examples/raw/smm+N577+E166.cif
moftransformer/examples/raw/ukg+N387+E203.cif
moftransformer/examples/raw/vmk+N489+E8.cif
moftransformer/examples/raw/vna+N650+E120.cif
moftransformer/examples/raw/zzz+N96+N373+E34.cif
moftransformer/examples/visualize/dataset/test.json
moftransformer/examples/visualize/dataset/test/DOTSOV01_FSR.cif
moftransformer/examples/visualize/dataset/test/DOTSOV01_FSR.graphdata
moftransformer/examples/visualize/dataset/test/DOTSOV01_FSR.grid
moftransformer/examples/visualize/dataset/test/DOTSOV01_FSR.griddata16
moftransformer/examples/visualize/dataset/test/MIBQAR01_FSR.cif
moftransformer/examples/visualize/dataset/test/MIBQAR01_FSR.graphdata
moftransformer/examples/visualize/dataset/test/MIBQAR01_FSR.grid
moftransformer/examples/visualize/dataset/test/MIBQAR01_FSR.griddata16
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_42_1.cif
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_42_1.graphdata
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_42_1.grid
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_42_1.griddata16
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_573_2.cif
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_573_2.graphdata
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_573_2.grid
moftransformer/examples/visualize/dataset/test/MOF-5_cooh_2_573_2.griddata16
moftransformer/examples/visualize/dataset/test/core_NEXVET_freeONLY.cif
moftransformer/examples/visualize/dataset/test/core_NEXVET_freeONLY.graphdata
moftransformer/examples/visualize/dataset/test/core_NEXVET_freeONLY.grid
moftransformer/examples/visualize/dataset/test/core_NEXVET_freeONLY.griddata16
moftransformer/examples/visualize/dataset/test/gmof_Uio66Zr-BDC_A_No1.cif
moftransformer/examples/visualize/dataset/test/gmof_Uio66Zr-BDC_A_No1.graphdata
moftransformer/examples/visualize/dataset/test/gmof_Uio66Zr-BDC_A_No1.grid
moftransformer/examples/visualize/dataset/test/gmof_Uio66Zr-BDC_A_No1.griddata16
moftransformer/gadgets/__init__.py
moftransformer/gadgets/my_metrics.py
moftransformer/libs/GRIDAY/AtomTypeMap.cpp
moftransformer/libs/GRIDAY/AtomTypeMap.hpp
moftransformer/libs/GRIDAY/Cell.hpp
moftransformer/libs/GRIDAY/ChannelAnalyzer.cpp
moftransformer/libs/GRIDAY/ChannelAnalyzer.hpp
moftransformer/libs/GRIDAY/EnergyGrid.cpp
moftransformer/libs/GRIDAY/EnergyGrid.cpp-backup
moftransformer/libs/GRIDAY/EnergyGrid.hpp
moftransformer/libs/GRIDAY/ForceField.cpp
moftransformer/libs/GRIDAY/ForceField.hpp
moftransformer/libs/GRIDAY/FourierAnalyzer.cpp
moftransformer/libs/GRIDAY/FourierAnalyzer.hpp
moftransformer/libs/GRIDAY/Framework.cpp
moftransformer/libs/GRIDAY/Framework.hpp
moftransformer/libs/GRIDAY/Gaussian.cpp
moftransformer/libs/GRIDAY/Gaussian.hpp
moftransformer/libs/GRIDAY/GridMaker.cpp
moftransformer/libs/GRIDAY/GridMaker.hpp
moftransformer/libs/GRIDAY/Griday.hpp
moftransformer/libs/GRIDAY/GridayException.cpp
moftransformer/libs/GRIDAY/GridayException.hpp
moftransformer/libs/GRIDAY/GridayTypes.hpp
moftransformer/libs/GRIDAY/LennardJones.cpp
moftransformer/libs/GRIDAY/LennardJones.hpp
moftransformer/libs/GRIDAY/Makefile
moftransformer/libs/GRIDAY/MaterialGrid.cpp
moftransformer/libs/GRIDAY/MaterialGrid.hpp
moftransformer/libs/GRIDAY/NlistMaker.cpp
moftransformer/libs/GRIDAY/NlistMaker.hpp
moftransformer/libs/GRIDAY/PairEnergy.hpp
moftransformer/libs/GRIDAY/Random.hpp
moftransformer/libs/GRIDAY/ShiftedLJ.cpp
moftransformer/libs/GRIDAY/ShiftedLJ.hpp
moftransformer/libs/GRIDAY/Timer.hpp
moftransformer/libs/GRIDAY/Vector.hpp
moftransformer/libs/GRIDAY/FF/UFF_FF.def
moftransformer/libs/GRIDAY/FF/UFF_Type.def
moftransformer/libs/GRIDAY/FF/Zeolite_FF.def
moftransformer/libs/GRIDAY/FF/Zeolite_FF_Shifted.def
moftransformer/libs/GRIDAY/FF/Zeolite_Gau_O.def
moftransformer/libs/GRIDAY/FF/Zeolite_Gau_O_Si.def
moftransformer/libs/GRIDAY/FF/Zeolite_Gau_Si.def
moftransformer/libs/GRIDAY/FF/Zeolite_Type.def
moftransformer/libs/GRIDAY/scripts/Makefile
moftransformer/libs/GRIDAY/scripts/adsorption_properties.cpp
moftransformer/libs/GRIDAY/scripts/main_cota.cpp
moftransformer/libs/GRIDAY/scripts/main_make_egrid.cpp
moftransformer/libs/GRIDAY/scripts/main_visit.cpp
moftransformer/modules/__init__.py
moftransformer/modules/cgcnn.py
moftransformer/modules/heads.py
moftransformer/modules/module.py
moftransformer/modules/module_utils.py
moftransformer/modules/objectives.py
moftransformer/modules/vision_transformer_3d.py
moftransformer/utils/__init__.py
moftransformer/utils/download.py
moftransformer/utils/install_griday.py
moftransformer/utils/prepare_data.py
moftransformer/utils/validation.py
moftransformer/visualize/__init__.py
moftransformer/visualize/drawer.py
moftransformer/visualize/setting.py
moftransformer/visualize/utils.py
moftransformer/visualize/visualizer.py