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DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular...
DeePMD-kit v1.x 的描述子仅支持两体嵌入,虽然在环境矩阵中已经包括了构型多体相关性的的描述,但是这个描述仍然是不完备的。在绝大多数应用中这种不完备性不会导致模型精度不足,但我们仍然发现在少数极端情况下两体嵌入的深度势能模型无法满足用户需求,因此在DeePMD-kit v2.0.0中加入了三体嵌入,更加完备地描述每个...
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The typical procedure of using DeePMD-kit is Prepare data Train a model Freeze the model Test the model Inference with the model Prepare data One needs to provide the following information to train a model: the atom type, the simulation box, the atom coordinate, the atom force, system ...
ruanshan 将关联仓库设置为deepmodeling/deepmd-kit-recipes 4年前 ruanshan 修改了描述 4年前 展开全部操作日志 AnguseZhang 4年前 See the instructions on https://github.com/deepmodeling/dpdata#access-data . You need to specify the format, like dpdata.LabeledSystem("OUTPUT", fmt = "cp2k/...
Actions: deepmodeling/deepmd-kit Actions All workflows Test CUDA Test Python Build and upload to PyPI Build C library Build C++ CodeQL CodeQL Lint Python Mirror to Gitee Repo Pull Request Labeler Show more workflows... Management Caches Deployments Attestations All workflows...
DeepMD-kit当然是MD与深度学习结合领域非常重要的项目，现在主要是基于TF，后面如果尝试MindSpore带来的大...