diff --git a/source/CaseStudies/Mg-Y_alloy/Mg-Y_alloy.md b/source/CaseStudies/Mg-Y_alloy/Mg-Y_alloy.md new file mode 100644 index 0000000..d99253a --- /dev/null +++ b/source/CaseStudies/Mg-Y_alloy/Mg-Y_alloy.md @@ -0,0 +1,3287 @@ +# Mg-Y alloy system + +## Introduction + +We will briefly analyze the candidate configurational space of a metallic system by taking Mg-based Mg-Y binary alloy as an example. In atomistic simulations on metallic materials, defects (point defects, dislocations, grain boundaries, etc.) are usually concerned. In order to meet the requirements in these simulations, the potential should have correct descriptions on: + +- Non-defective Mg and Mg-Y solid solutions with HCP, BCC, and FCC structures, and Mg-Y compounds (Mg24Y5, Mg2Y, MgY). For example, lattice parameters, cohesive energy, elastic properties. Since we are concerned with Mg-based alloys, the concentrations of Y in solid solutions are limited to be lower than 20 at. % (the highest solid solution concentration of Y in Mg is 3.75 at. %, as shown in the Mg-Y phase diagram). However, the local concentration of Y may be higher due to segregation, *e.g.* around dislocations or grain boundaries. 20 at. % of Y is close to the first stable Mg24Y5 compound in the Mg-rich end in Mg-Y phase diagram. **NO NEED to explore the full concentration. This will save lots of time and money.** +- Typical defects in Mg-Y system, including, vancancies, intersititials, dislocations, twins, stacking faults, grain boundaries, and surfaces. For example, the formation energies of defects, the interaction between solid solutes and defects. +- Armophous structures. **Even though we are not concerned with Mg-Y melts, local high-energy regions in simulations may exhibit amorphous-like structures,** ***e.g.*** **high-energy grain boundaries at high temperatures.** + +In our work, we are concerned with the interaction between the solute atom Y and dislocations, grain boundaries, and evaluating the solute segregation effects on properties of these defects. Therefore, our final DP model should meet all the requirements listed above. In addition, the DP should also be stable to achieve long-time simulation at large scales, since the simulation time is as long as tens of nanoseconds in systems with tens of thousands of atoms. Thus, the DP should be stable enough to do the simulation. + +![img](https://dptechnology.feishu.cn/space/api/box/stream/download/asynccode/?code=NTJlMjBjMzgzOGY5NzExZjA4OTQzNjYxNDliNWNkY2NfeEpJbnUzTGNjS1pWTHBoTjd2bExuVTBTOFFHZG95VnJfVG9rZW46Ym94Y25JSndYQjRlclF1U1dhNjcxQ3VjWkZiXzE2NjAxMTE0MjM6MTY2MDExNTAyM19WNA) + +**Therefore, we divided the task into the following steps** **during the DP-GEN process:** + +1. Only perfect crystals of Mg, Y, Mg-Y solid solutes (HCP, BCC, and FCC) and Mg-Y compounds (Mg24Y5, Mg2Y, MgY) were considered. During this stage, **hybrid MC/MD** simulations with **npt-iso, npt-aniso or npt-tri ensemble** will be used to sample both changes in **local chemical configurational space** and in **local spacial configurational space (vibrations of atoms from their equilibrium positions)**. +2. Defective structures, including interstitials, vacancies, stacking faults, and surfaces, were constructed and sampled with similar strategies as those in the first stage. The defective structures were only constructed for pure Mg and Mg-Y solid solutions. Usually, a dislocation model is too large to be calculated by DFT with high precision. Therefore, dislocations are not explicitly included. During this stage, the temperatures were limited to a value that was not too high, *e.g.* 0.5Tm (Tm is the melting point of Mg). **For surface models, nvt ensembles were preferred**. Therefore, artificial deformations can be applied to the simulation cells . +3. Amorphous (liquid) structures with different densities and Y concentrations were considered, which are obtained by burning the above structures to high temperatures at different pressures (to change their density). During this stage, **hybrid MC/MD simulations with npt-iso ensemble** will be used to ensure that the shape of a simulation cell is reasonable, since the cell shape of an amorphous may change to an unreasonable one in npt-aniso or npt-tri ensemble. Alternatively, **hybrid MC/MD simulations with nvt ensemble** can also be adopted, if amorphous structures can be well constructed. + +## Folder Structure + +A typical folder structure of DP-GEN process can be set as following: + +**Mg-Y** (The name of your project) + +**|----pseudopotentials** (pseudopotentials for elements, e.g. Mg: PAW_PBE, Y: PAW_PBE_sv) + +**|----input_fp** (input files of the DFT calculations, including single-point calculation, relaxation and MD simulation) + +**|----init** (generating initial data by DP-GEN "init_bulk" or "init_surf", other initial DFT data generated by yourself or downloaded from the [DP library](https://dplibrary.deepmd.net/) ) + +**|----run** (auto iteration folder for DP-GEN run) + +**|----train_test** (training and testing DP models after finished DP-GEN) + +**|----autotest** (test properties by DP-GEN autotest) + +## Preparing Files + +By checking the [DP library](https://dplibrary.deepmd.net/), we can find that there are some data for Mg substance. Therefore, these data are downloaded and taken as part of the inital data. + +The examplory files are attached: init_bulk param.json, run param.json. machine-alo.json + +``` +{ + "stages" : [1,2,3,4], + "elements": ["Mg","Y"], + "cell_type": "bcc", + "latt": 5.160, + "super_cell": [2, 2, 2], + "from_poscar": true, + "from_poscar_path": "./POSCAR", + "potcars": ["/data/wangyinan/wangyinan/Mg-Y/files/POTCAR_Mg","/data/wangyinan/wangyinan/Mg-Y/files/POTCAR_Y"], + "relax_incar": "/data/wangyinan/wangyinan/Mg-Y/files/INCAR_rlx", + "md_incar" : "/data/wangyinan/wangyinan/Mg-Y/files/INCAR_md", + "skip_relax": true, + "scale": [0.97, 1.00, 1.03], + "pert_numb": 20, + "md_nstep" : 5, + "pert_box": 0.03, + "pert_atom": 0.01, + "coll_ndata": 5000, + "type_map" : ["Mg","Y"], + "_comment": "that's all" +} + +``` + + + +``` +{ + "type_map": ["Mg","Y"], + "mass_map": [24.3,89], + + "init_data_prefix": "/data/wangyinan/wangyinan/Mg-Y/init/", + + "init_data_sys": [ + + 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[252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316 ], + "temps": [ 899.5, 1079.4, 1259.3, 1439.2, 1619.1 ], + "trj_freq": 10 + }, + + { + "_idx": 45, + "ensemble": "nvt", + "nsteps": 6000, + "press": [ -1 ], + "sys_idx": [ 317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381 ], + "temps": [ 899.5, 1079.4, 1259.3, 1439.2, 1619.1 ], + "trj_freq": 10 + } + + + ], + "_commnet": "02.fp", + "cvasp": false, + "fp_style": "vasp", + "shuffle_poscar": false, + "fp_task_max": 15, + "fp_task_min": 2, + "failed_ratio": 0.1, + "fp_accurate_threshold": 0.9995, + "fp_pp_path": "/data/wangyinan/wangyinan/Mg-Y/files/", + "fp_pp_files": [ + "POTCAR_Mg", + "POTCAR_Y" + ], + "fp_incar": "./INCAR_scf", + "fp_params": {}, + "_comment": " that's all " +} +``` + +``` +{ + "train": [ + { + "machine": { + "batch": "shell", + "hostname": "", + "password": "", + "port": 22, + "username": "root", + "work_path": "/root/dpgen_work", + "cloud_resources": { + "cloud_platform": "ali", + "AccessKey_ID":"", + "AccessKey_Secret":"", + "regionID": "cn-shanghai", + "zone": ["d"], + "img_name": "kit-1.2.0", + "address": "public", + "machine_type_price": [ + {"machine_type": "ecs.gn5-c4g1.xlarge", "price_limit": 4.0, "numb": 1, "priority": 0} + ], + "instance_name": "MgY_train_yinan", + "pay_strategy": "spot" + } + }, + "resources": { + "numb_gpu": 1, + "numb_node": 1, + "task_per_node": 4, + "partition": "gpu", + "exclude_list": [], + "mem_limit": 28, + "source_list": [], + "module_list": [], + "time_limit": "23:0:0" + }, + "command": "/root/deepmd-kit/bin/dp", + "group_size": 1 + } + ], + + "model_devi": [ + { + "machine": { + "batch": "shell", + "hostname": "", + "password": "", + "port": 22, + "username": "root", + "work_path": "/root/dpgen_work", + "cloud_resources": { + "cloud_platform": "ali", + "AccessKey_ID":"", + "AccessKey_Secret":"", + "regionID": "cn-shanghai", + "zone": ["e"], + "img_name": "kit-1.2.0", + "address": "public", + "machine_type_price": [ + {"machine_type": "ecs.gn5-c4g1.xlarge", "price_limit": 4.0, "numb": 1, "priority": 0} + ], + "instance_name": "MgY_modevi_yinan", + "pay_strategy": "spot" + } + }, + "resources": { + "numb_gpu": 1, + "task_per_node": 4, + "partition": "gpu", + "exclude_list": [], + "mem_limit": 90, + "source_list": [], + "module_list": [], + "time_limit": "23:0:0" + }, + "command": "/root/deepmd-kit/bin/lmp", + "group_size": 500 + } + ], + + "fp": [ + { + "machine": { + "batch": "shell", + "hostname": "", + "password": "", + "port": 22, + "username": "root", + "work_path": "/root/dpgen_work", + "cloud_resources": { + "cloud_platform": "ali", + "AccessKey_ID":"", + "AccessKey_Secret":"", + "regionID": "cn-beijing", + "zone": ["e", "f", "g"], + "address": "public", + "img_name": "vasp", + "machine_type_price": [ + {"machine_type": "ecs.g5.8xlarge", "price_limit": 0.05, "numb": 32, "priority": 1} + ], + "instance_name": "MgY_fp_yinan", + "pay_strategy": "spot" + } + }, + "resources": { + "allow_failure": true, + "ratio_failue": 0.05, + "task_per_node": 32, + "with_mpi": true, + "source_list": ["/opt/intel/parallel_studio_xe_2018/psxevars.sh"], + "envs" : {"PATH" : "/root/deepmd-pkg/vasp.5.4.4/bin:$PATH"} + }, + "command": "vasp_std", + "group_size": 6 + } + ] +} +``` + diff --git a/source/CaseStudies/Mg-Y_alloy/index.rst b/source/CaseStudies/Mg-Y_alloy/index.rst new file mode 100644 index 0000000..e315477 --- /dev/null +++ b/source/CaseStudies/Mg-Y_alloy/index.rst @@ -0,0 +1,12 @@ + +=========================== +Mg-Y_alloy +=========================== + + + +.. toctree:: + :maxdepth: 3 + :caption: Mg-Y_alloy + + Mg-Y_alloy diff --git a/source/CaseStudies/Transfer-learning/Transfer-learning.md b/source/CaseStudies/Transfer-learning/Transfer-learning.md new file mode 100644 index 0000000..d5b9c19 --- /dev/null +++ b/source/CaseStudies/Transfer-learning/Transfer-learning.md @@ -0,0 +1,165 @@ +# Transfer-learning + +## What is transfer-learning + +[Transfer Learning](https://builtin.com/data-science/transfer-learning) is the reuse of a pre-trained model on a new problem. It's currently very popular in [deep learning](https://builtin.com/artificial-intelligence/deep-learning) because it can train [deep neural networks](https://builtin.com/data-science/recurrent-neural-networks-and-lstm) with comparatively little data. In our case, transfer learning means re-training a pre-trained DP model to another one by a small dataset, where the size of the new dataset might be orders of magnitude smaller in comparison to that of the original dataset used to train the original model. + +## When to use transfer-learning + +Transfer learning has several benefits, where the main advantages are saving training time, better performance of neural networks (in most cases), and not needing a lot of data. The central idea under transfer-learning is that the knowledge of a model learned from a large dataset can be reused. In DP models, the typical knowledge that can be reused is the embedding net, which encode local atomic configurations into descriptors. For example, the following are some possible scenarios where transfer-learning may be useful: + +- Initially, we may generate DFT dataset without van der Waals correction. However, after sometime, we may find that van der Waals correction is important and should be considered. +- Initially, we may generate DFT dataset PBE functional. However, after sometime, we may find that the PBE functional is not accurate enough. Alternatively, we may find that the original kspacing or energy cutoff cannot meet the convergence criterion for some highly distorted configurations. +- We have a big DFT dataset of a material and DP models trained on the dataset in hand, and need a model of another material that is similar to the material. For example, we have a dataset of HfO2 in the [DP library](https://dplibrary.deepmd.net/), and need a model of ZrO2. +- We have a big DFT dataset of a material and DP models trained on the dataset in hand, and need to train a model on other properties by using the [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit) software. Here, the property to be trained is assumed also depending on local atomic configurations. + +## How to implement transfer-learning + +This tutorial will introduce how to implement potential energy surface (PES) transfer-learning by using the [DP-GEN](https://github.com/deepmodeling/dpgen) software. In [DP-GEN](https://github.com/deepmodeling/dpgen) (version > 0.8.0), the "simplify" module is designed for this purpose. Suppose that we have completed a typical [DP-GEN](https://github.com/deepmodeling/dpgen) flow, and obtained the DFT dataset and four DP models. The workflow of "simplify" is similar to a typical [DP-GEN](https://github.com/deepmodeling/dpgen) process: iteratively training the DP models with the (re-) labeled data (00.train), picking data according to prediction deviations between different models (01.model_devi), and (re-) labeling the picked data (02.fp). Repeat the iterations until convergence is achieved. Then, the relabeled new dataset that is sufficient to refine the DP model is successfully collected. + +In the "simplify" mode, the first iteration can be viewed as the initialization process in the conventional [DP-GEN](https://github.com/deepmodeling/dpgen) process, where the 00. train and 01. model_devi are skipped, and some data are randomly picked in 02.fp to be relabeled. The goal of relabeling may be using a different functional, using a different pseudopotential, using different parameters to achieve higher precision, *etc*. From the second iteration on: + +- In the training step (00. train), the DP models are modified based on the relabeled data with "init-model" mode by freezing some parameters of the DP models. For example, the parameters of the whole embedding net and the hidden layers of the fitting net can be fixed, and only the parameters of the output layer of the fitting net are trainable. The trainable parameters can be set according to your demand. +- In the exploration step (01. model_devi), the deviations between predictions by the modified models on the original dataset are evaluated. Some of the data points (*e.g.* at most 100) with model deviation exceeding a criterion are randomly selected for relabeling. +- In the labeling step (02.fp), the selected data points are relabeled, and fed to the new dataset. + +The iterations will stop unit no data is picked up. + +## Example: Ag-Au + +In this example, we generate the Ag-Au alloy DP model based on DFT-PBE without van der Waals correction. In fact, the van der Waals dispersion correction is necessary to correctly predict lattice parameter and surface formation energy in Ag-Au alloy system. Besides, DFT-PBE-D3 gives qualitatively reasonable results for the surface adsorption behaviors, which is widely used in investigating Ag segregation at the Ag-Au surface, and adatom adsorption/diffusion on Ag or Au surfaces. Therefore, a DP model honest to DFT-PBE-D3 is required for predicting surface behavior at larger scales. + +The original DFT-PBE dataset is collected by using command "dpgen collect", making the dataset convenient to read by simplify parameter files. Here, the DFT-PBE dataset is generated from the previous DPGEN iteration. Then, start the process by using command + +```Plain%20Text +dpgen simplify simplify.json machine.json +``` + +where the parameter file "simplify.json" is similar to that of a typical [DP-GEN](https://github.com/deepmodeling/dpgen) process. The "simplify.json" file is shown and explained in the following. The process converged in only four iterations, where merely 144, 155 and 275 structures were selected to be relabeled for pure Ag, pure Au, and Ag-Au alloys, respectively. The transferred DP-PBE-D3 model agrees with DFT-PBE-D3. + +By the way, it is really cheap to do the D3 correction, which only requires the atom coordinates and the box size as the input information. Some codes could do this: + +https://chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3 + +https://github.com/MMunibas/PhysNet/blob/master/neural_network/grimme_d3/grimme_d3.py + +https://github.com/loriab/dftd3 + +https://github.com/dftbplus/dftd3-lib + +According to the scripts on the last website, we relabeled all the data with DFT-PBE-D3. Therefore, this example can also be done without transfer-learning. However, in other scenarios listed in the part of "when to use transfer learning", transfer-learning is beneficial. + + + +Examplary "simplify.json" of Ag-Au system: + +``` +{ + "type_map": [ "Ag", "Au" ], + "mass_map": [ 108, 196.967 ], + "init_data_prefix": "", + "init_data_sys": [], + "pick_data": "/Ag-Au/simp/collect", +# Use 'dp collect' to put all the data in one fold. + "sys_batch_size": "auto", + "training_iter0_model_path": "/Ag-Au/final/00.train/00[0-3]", +# Locate the original DP model. + "training_init_model": true, +# Transfer learning is doing 'init-model' based on the original one. + "numb_models": 4, + "train_param": "input.json", + "default_training_param" : { + "_comment": " model parameters", + "model": { + "type_map": ["Ag", "Au"], + "descriptor" :{ + "type": "se_a", + "sel": [150,150], + "rcut_smth": 2.00, + "rcut": 6.00, + "neuron": [25, 50, 100], + "trainable": false, +# Parameters of embedding net are not trained. + "resnet_dt": false, + "axis_neuron": 12, + "seed": 0, + "_comment": " that's all" + }, + "fitting_net" : { + "neuron": [240, 240, 240], + "resnet_dt": true, + "trainable": [false, false, false, true], +# The parameters of the output layer of the fitting net are trainable. + "seed": 1, + "_comment": " that's all" + }, + "_comment": " that's all" + }, + "learning_rate" :{ + "type": "exp", + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "decay_steps": 2000, + "_comment": "that's all" + }, + "loss" :{ + "start_pref_e": 100, + "limit_pref_e": 100, + "start_pref_f": 1, + "limit_pref_f": 1, + "start_pref_v": 0.9, + "limit_pref_v": 1.0, + "_comment": " that's all" + }, + "_comment": " traing controls", + "training" : { + "systems": [], + "set_prefix": "set", + "stop_batch": 400000, + "batch_size": 2, + "seed": 1, + "_comment": " display and restart", + "_comment": " frequencies counted in batch", + "disp_file": "lcurve.out", + "disp_freq": 2000, + "numb_test": 2, + "save_freq": 2000, + "save_ckpt": "model.ckpt", + "load_ckpt": "model.ckpt", + "disp_training":true, + "time_training":true, + "profiling": false, + "profiling_file":"timeline.json", + "_comment": "that's all" +}, + "_comment": "that's all" +}, +"fp_style": "vasp", +"fp_skip_bad_box": "length_ratio:5;height_ratio:5", +"shuffle_poscar": false, +"fp_task_max": 100, +# At most 100 data points are randomly picked and sent to the labeling step. +"fp_task_min" : 0, +# All the data picked in the first iteration will be sent to relabel. + "fp_pp_path": "vasp_input", + "fp_pp_files": ["POTCAR_Ag", "POTCAR_Au"], + "fp_incar": "vasp_input/INCAR", + + "use_clusters": false, + "labeled": false, + "init_pick_number":100, + "iter_pick_number":100, + "e_trust_lo":1e10, + "e_trust_hi":1e10, + "f_trust_lo":0.20, + "f_trust_hi":100.00, +# Once the mode_deviation of the data is higher than f_trust_lo, it is selected as a candidate. Since all the data is selected from the original data set, which is proper for constructing a good DP model, we do not especially need to exclude the data with bad box or atom overlap. + "_comment": " that's all " +} +``` + +## References + +YiNan Wang et al 2022 Modelling Simul. Mater. Sci. Eng. 30 025003 + +Grimme S, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys. 132 154104 diff --git a/source/CaseStudies/Transfer-learning/index.rst b/source/CaseStudies/Transfer-learning/index.rst new file mode 100644 index 0000000..117be12 --- /dev/null +++ b/source/CaseStudies/Transfer-learning/index.rst @@ -0,0 +1,12 @@ + +=========================== +Transfer-learning +=========================== + + + +.. toctree:: + :maxdepth: 3 + :caption: Transfer-learning + + Transfer-learning diff --git a/source/index.rst b/source/index.rst index b7272f3..f288aad 100644 --- a/source/index.rst +++ b/source/index.rst @@ -28,6 +28,8 @@ Hi everyone, here are the tutorials for DeepModeling Projects. CaseStudies/Practical-Guidelines-for-DP/index CaseStudies/Convergence-Test/index CaseStudies/Gas-phase/index + CaseStudies/Mg-Y_alloy/index + CaseStudies/Transfer-learning/index .. toctree::