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  1. Nov 08, 2024
  2. Nov 04, 2024
  3. Nov 01, 2024
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      - /Workshop4/MolCal_draft.pptx
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      - /Workshop4/workshop_files_mark_1/mace/.gitkeep
      - /Workshop4/workshop_files_mark_1/aseMolec/README.md
      - /Workshop4/workshop_files_mark_1/aseMolec/setup.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/__init__.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/anaAtoms.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/evalUtils.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/extAtoms.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/ioLammps.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/pltProps.py
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/PKG-INFO
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/SOURCES.txt
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/dependency_links.txt
      - /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/top_level.txt
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/__init__.py
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/anaAtoms.py
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/evalUtils.py
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/extAtoms.py
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/ioLammps.py
      - /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/pltProps.py
      - /Workshop4/workshop_files_mark_1/data/solvent_train.xyz.idx
      - /Workshop4/workshop_files_mark_1/data/solvent_train.xyz
      - /Workshop4/workshop_files_mark_1/data/volumeScan.xyz
      - /Workshop4/workshop_files_mark_1/data/solvent_xtb.xyz
      - /Workshop4/workshop_files_mark_1/data/solvent_test.xyz
      - /Workshop4/workshop_files_mark_1/data/solvent_molecs.xyz
      - /Workshop4/workshop_files_mark_1/mace/LICENSE.md
      - /Workshop4/workshop_files_mark_1/mace/README.md
      - /Workshop4/workshop_files_mark_1/mace/pyproject.toml
      - /Workshop4/workshop_files_mark_1/mace/setup.cfg
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/__version__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/lammps_mace.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/mace.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/atomic_data.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/neighborhood.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/utils.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/blocks.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/irreps_tools.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/loss.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/models.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/radial.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/symmetric_contraction.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/utils.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/arg_parser.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/cg.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/checkpoint.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/scatter.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/scripts_utils.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_tools.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/train.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/utils.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/batch.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/data.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/dataloader.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/dataset.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/utils.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_calculator.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_cg.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_data.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_models.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_modules.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_run_train.py
      - /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_tools.py
      - /Workshop4/workshop_files_mark_1/mace/mace/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/__version__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/__pycache__/__init__.cpython-310.pyc
      - /Workshop4/workshop_files_mark_1/mace/mace/__pycache__/__version__.cpython-310.pyc
      - /Workshop4/workshop_files_mark_1/mace/mace/calculators/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/calculators/lammps_mace.py
      - /Workshop4/workshop_files_mark_1/mace/mace/calculators/mace.py
      - /Workshop4/workshop_files_mark_1/mace/mace/data/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/data/atomic_data.py
      - /Workshop4/workshop_files_mark_1/mace/mace/data/neighborhood.py
      - /Workshop4/workshop_files_mark_1/mace/mace/data/utils.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/blocks.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/irreps_tools.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/loss.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/models.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/radial.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/symmetric_contraction.py
      - /Workshop4/workshop_files_mark_1/mace/mace/modules/utils.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/arg_parser.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/cg.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/checkpoint.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/scatter.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/scripts_utils.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_tools.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/train.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/utils.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/README.md
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/batch.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/data.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/dataloader.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/dataset.py
      - /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/utils.py
      - /Workshop4/workshop_files_mark_1/mace/mace.egg-info/PKG-INFO
      - /Workshop4/workshop_files_mark_1/mace/mace.egg-info/SOURCES.txt
      - /Workshop4/workshop_files_mark_1/mace/mace.egg-info/dependency_links.txt
      - /Workshop4/workshop_files_mark_1/mace/mace.egg-info/requires.txt
      - /Workshop4/workshop_files_mark_1/mace/mace.egg-info/top_level.txt
      - /Workshop4/workshop_files_mark_1/mace/scripts/active_learning_md.py
      - /Workshop4/workshop_files_mark_1/mace/scripts/create_lammps_model.py
      - /Workshop4/workshop_files_mark_1/mace/scripts/eval_configs.py
      - /Workshop4/workshop_files_mark_1/mace/scripts/plot_train.py
      - /Workshop4/workshop_files_mark_1/mace/scripts/run_checks.sh
      - /Workshop4/workshop_files_mark_1/mace/scripts/run_train.py
      - /Workshop4/workshop_files_mark_1/mace/tests/__init__.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_calculator.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_cg.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_data.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_models.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_modules.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_run_train.py
      - /Workshop4/workshop_files_mark_1/mace/tests/test_tools.py
      - /Workshop4/workshop_files_mark_1/Init.ipynb
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  4. Oct 29, 2024
  5. Oct 28, 2024
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