ocp:https

上传者: 42110038 | 上传时间: 2025-06-20 16:41:17 | 文件大小: 2.35MB | 文件类型: ZIP
Open Catalyst项目模型 ocp-models是的建模代码库。 它提供了用于催化的最新ML算法的实现,该算法采用任意化学结构作为输入来预测能量/力/位置: 安装 安装必备软件的最简单方法是通过 。 安装,运行以下命令以创建一个名为ocp-models的新并安装依赖项。 预安装步骤 安装conda-merge : pip install conda-merge 如果使用的是系统pip ,则可能需要添加--user标志以避免使用sudo 。 通过运行conda-merge -h检查是否可以调用conda-merge 。 GPU机器 有关说明专门针对PyTorch 1.7.1,CUDA 11.0。 首先,检查CUDA是否在您的PATH和LD_LIBRARY_PATH ,例如 $ echo $PATH | tr ' : ' ' \n ' | grep cuda /public

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