├── .github └── workflows │ └── deploy.yml ├── .gitignore ├── BPGAP_ClaisenRearrangement.ipynb ├── Butane ├── energy.npy ├── energy_sqm.npy ├── qm_coord.npy ├── qm_elem.txt ├── qm_grad.npy └── qm_grad_sqm.npy ├── Claisen_Rearrangement ├── Results │ ├── loss.png │ ├── model.pt │ ├── model_script.pt │ └── rmsd.png ├── energy.npy ├── energy_sqm.npy ├── img │ ├── claisen.mp4 │ └── pent-4-enal.png ├── ml_qmmm.py ├── qm_coord.npy ├── qm_elem.txt ├── qm_grad.npy └── qm_grad_sqm.npy ├── DeepPot_PyTorch ├── input_coord.npy ├── input_grad.npy └── type.raw ├── Lesson1_FNN.ipynb ├── Lesson2_GPR.ipynb ├── Lesson3_BP.ipynb ├── Lesson4_DeepPot.ipynb ├── Lesson5_BP-FNN_MLP.ipynb ├── Lesson5_BP_FNN_MLP.ipynb ├── Lesson6_DeepPot-FNN_MLP.ipynb ├── Lesson6_DeepPot_FNN_MLP.ipynb ├── Lesson7_BP-GPR_MLP.ipynb ├── Lesson7_BP_GPR_MLP.ipynb ├── Mueller_Brown_GPR_with_derivative_observations.ipynb ├── README.md ├── _config.yml ├── _static └── custom.css ├── _toc.yml ├── index.md ├── references.bib └── requirements.txt /.github/workflows/deploy.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/.github/workflows/deploy.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/.gitignore -------------------------------------------------------------------------------- /BPGAP_ClaisenRearrangement.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/BPGAP_ClaisenRearrangement.ipynb -------------------------------------------------------------------------------- /Butane/energy.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/energy.npy -------------------------------------------------------------------------------- /Butane/energy_sqm.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/energy_sqm.npy -------------------------------------------------------------------------------- /Butane/qm_coord.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/qm_coord.npy -------------------------------------------------------------------------------- /Butane/qm_elem.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/qm_elem.txt -------------------------------------------------------------------------------- /Butane/qm_grad.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/qm_grad.npy -------------------------------------------------------------------------------- /Butane/qm_grad_sqm.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Butane/qm_grad_sqm.npy -------------------------------------------------------------------------------- /Claisen_Rearrangement/Results/loss.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/Results/loss.png -------------------------------------------------------------------------------- /Claisen_Rearrangement/Results/model.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/Results/model.pt -------------------------------------------------------------------------------- /Claisen_Rearrangement/Results/model_script.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/Results/model_script.pt -------------------------------------------------------------------------------- /Claisen_Rearrangement/Results/rmsd.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/Results/rmsd.png -------------------------------------------------------------------------------- /Claisen_Rearrangement/energy.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/energy.npy -------------------------------------------------------------------------------- /Claisen_Rearrangement/energy_sqm.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/energy_sqm.npy -------------------------------------------------------------------------------- /Claisen_Rearrangement/img/claisen.mp4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/img/claisen.mp4 -------------------------------------------------------------------------------- /Claisen_Rearrangement/img/pent-4-enal.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/img/pent-4-enal.png -------------------------------------------------------------------------------- /Claisen_Rearrangement/ml_qmmm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/ml_qmmm.py -------------------------------------------------------------------------------- /Claisen_Rearrangement/qm_coord.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/qm_coord.npy -------------------------------------------------------------------------------- /Claisen_Rearrangement/qm_elem.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/qm_elem.txt -------------------------------------------------------------------------------- /Claisen_Rearrangement/qm_grad.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/qm_grad.npy -------------------------------------------------------------------------------- /Claisen_Rearrangement/qm_grad_sqm.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Claisen_Rearrangement/qm_grad_sqm.npy -------------------------------------------------------------------------------- /DeepPot_PyTorch/input_coord.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/DeepPot_PyTorch/input_coord.npy -------------------------------------------------------------------------------- /DeepPot_PyTorch/input_grad.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/DeepPot_PyTorch/input_grad.npy -------------------------------------------------------------------------------- /DeepPot_PyTorch/type.raw: -------------------------------------------------------------------------------- 1 | 3P0T0BC#c0mAB.. -------------------------------------------------------------------------------- /Lesson1_FNN.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson1_FNN.ipynb -------------------------------------------------------------------------------- /Lesson2_GPR.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson2_GPR.ipynb -------------------------------------------------------------------------------- /Lesson3_BP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson3_BP.ipynb -------------------------------------------------------------------------------- /Lesson4_DeepPot.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson4_DeepPot.ipynb -------------------------------------------------------------------------------- /Lesson5_BP-FNN_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson5_BP-FNN_MLP.ipynb -------------------------------------------------------------------------------- /Lesson5_BP_FNN_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson5_BP_FNN_MLP.ipynb -------------------------------------------------------------------------------- /Lesson6_DeepPot-FNN_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson6_DeepPot-FNN_MLP.ipynb -------------------------------------------------------------------------------- /Lesson6_DeepPot_FNN_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson6_DeepPot_FNN_MLP.ipynb -------------------------------------------------------------------------------- /Lesson7_BP-GPR_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson7_BP-GPR_MLP.ipynb -------------------------------------------------------------------------------- /Lesson7_BP_GPR_MLP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Lesson7_BP_GPR_MLP.ipynb -------------------------------------------------------------------------------- /Mueller_Brown_GPR_with_derivative_observations.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/Mueller_Brown_GPR_with_derivative_observations.ipynb -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # MLP Tutorial 2023 2 | -------------------------------------------------------------------------------- /_config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/_config.yml -------------------------------------------------------------------------------- /_static/custom.css: -------------------------------------------------------------------------------- 1 | p { 2 | text-align: justify; 3 | } 4 | -------------------------------------------------------------------------------- /_toc.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/_toc.yml -------------------------------------------------------------------------------- /index.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/index.md -------------------------------------------------------------------------------- /references.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/references.bib -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cc-ats/mlp_tutorial/HEAD/requirements.txt --------------------------------------------------------------------------------