GPUMDkit

Use GPUMDkit, GPUMD, and NEP end to end. Use when installing or exploring GPUMDkit; converting, sampling, splitting, filtering, analyzing, calculating, or plotting atomistic datasets; preparing batch or active-learning workflows; creating model.xyz, run.in, or nep.in; setting up, running, validating, or post-processing GPUMD simulations; training, fine-tuning, or evaluating NEP models; performing diffusion, ionic-conductivity, Arrhenius, thermal-transport, or related workflows; or maintaining GPUMDkit code, documentation, and skills.

端到端使用 GPUMDkit、GPUMD 与 NEP。适用于安装和了解 GPUMDkit，转换、采样、划分、筛选、分析、计算或绘制原子尺度数据集，准备批处理或主动学习流程，创建 model.xyz、run.in 或 nep.in，设置、运行、验证和后处理 GPUMD 模拟，训练、微调或评估 NEP 模型，开展扩散、离子电导率、Arrhenius、热输运等研究，以及维护 GPUMDkit 的代码、文档和技能文件。