init有两个子命令,一个是init_bulk,另一个是init_surf,顾名思义,根据体系是bulk还是surface来选择使用二者之一。 这里以Li-Si晶体结构为例,讲解init_bulk的用法。你可以在完成后进一步尝试init_surf构建表面体系的初始数据集。 init_bulk INCAR_rlx INCAR_md POTCAR(每个元素指定一个文件) param.json machine.jso...
#读入 init过程后获得的 初始结构 sys_configs_prefix String “~/data/1_LiSi_Example” 指定 进行 01.model_devi MD模拟的起始构象所在目录的前缀 sys_configs List of list of String [ ["LiSi.POSCAR.01x01x01/02.md/sys-0016-0016/scale-1.000/00000[0-9]/POSCAR"],[ "LiSi.POSCAR.01x01x01/...
DP-GEN (Deep Potential GENerator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent onDeePMD-kit. With highly scalable interface with common softwares for molecular simulation, DP-GEN is...
init_pick_number: type: int argument path: simplify_jdata/init_pick_number The number of initial pick data. iter_pick_number: type: int argument path: simplify_jdata/iter_pick_number The number of pick data in each iteration. model_devi_f_trust_lo: type: float argument path: simplify_jda...
1：在dpgen run的这一步中，param.json中的init_data_sys是否可以把不同氧化物的初始数据集写入；2...
教程目前进展DPGENinit 课程已上传至Bohrium平台网址：https://bohrium.dp.tech/courses/1075495070?tab=...
This branch is49 commits behinddeepmodeling/dpgen2:master. Folders and files Name Last commit message Last commit date Latest commit zjgemi Fix init_model_old_ratio for multitask (deepmodeling#221) May 17, 2024 76c9657·May 17, 2024 ...
Size of init_data_sys and init_batch_size. Size of sys_configs and sys_batch_size. Size of sel_a and actual types of atoms in your system. Index of sys_configs and sys_idx Please verify the directories of sys_configs. If there isnt's any POSCAR for 01.model_devi in one iteration...
sys_configs:指定具体的某个构型的目录,用列表调用多个,即:./init_conf/3C/sys-0032-0032/scale-1.000/00***/STRU。其中 00为通配符,dpgen 会遍历 00所有文件夹的 STRU 文件 model_devi_f_trust_lo和model_devi_f_trust_hi:可由“init 数据” 中力绝对值的平均值,然后取该值的 20%-50%,设置成 trust...
"init_data_sys": ["00data/training_data/H2O1" # 初始数据集路径除前缀后的部分。所以我的初始数据集路径为:"../00data/training_data/H2O1" ], "sys_configs_prefix": "../", # 用于动力学模拟的结构种子路径中的前缀 "sys_configs": [ ...