- DeePMD-kit v2基于TensorFlow,限制了与其他框架的集成。为解决这一问题,v3版本引入了多后端框架。 2. 软件描述: 2.1 多后端框架: - DeePMD-kit v3支持多种深度学习框架,提供统一的用户和开发者接口。 - 新框架没有破坏v2版本的Python和C/C++ API,允许无缝集成到现有的分子动力学软件中。 - 用户可以通过简单...
在DeePMD-kit v3最新的2024Q1分支版本(https://github.com/deepmodeling/deepmd-kit/tree/2024Q1)中,还包含了如下的新功能支持,主要包括: DeepSpin升级,PyTorch版本现已支持包括DPA2在内的所有descriptor,可以结合如type embedding等模型结构,获得更高精度的磁性模型,为带磁性体系的研究推波助澜,输入案例见https://...
an advanced version that enables deep potential models with TensorFlow, PyTorch, or JAX backends. Additionally, DeePMD-kit v3 introduces support for theDPA-2 model, a novel architecture optimized for large atomic models. This release enhances plugin mechanisms, making integrating ...
breaking: use all sets for training and test by@njzjzin#3862. In previous versions, only the last set is used as the test set indp test. PyTorch models trained in v3.0.0a0 cannot be used in v3.0.0b0 due to several changes. As mentioned in the release note of v3.0.0a0, we d...
deepmodeling-activity / deepmd-kit-docker-images Public Notifications Fork 2 Star 0 Code Issues Pull requests 1 Actions Projects Security Insights New issue v3.0.2 #19 Merged njzjz merged 3 commits into deepmodeling-activity:master from njzjz:v3.0.2 Mar 5, 2025 ...
DeePMD-kit v3: Multiple-backend Framework, DPA-2 Large Atomic Model, and Plugin Mechanisms We are excited to present the first release candidate of DeePMD-kit v3, an advanced version that enables deep potential models with TensorFlow, PyTorch, or JAX backends. Additionally, DeePMD-kit v3 introduc...
A deep learning package for many-body potential energy representation and molecular dynamics - Release v3.0.0b1 · deepmodeling/deepmd-kit