GPUMD
github.com/brucefan1983/gpumdHigh-performance, GPU-native molecular dynamics package supporting empirical potentials and neuroevolution potentials (NEPs) with a built-in `nep` training executable, achieving DFT-level accuracy at orders-of-magnitude lower training cost than competing MLIPs; widely adopted for heat transport (NEP/HNEP), lattice dynamics, mechanical properties, shock compression, and path-integral MD, with CUDA and ROCm support and extensive tutorials (849+ stars, GPL-3.0, Comput. Phys. Commun. 2017 / Phys. Rev. B 2021, actively maintained)
Sourced from
- Awesome AI for Science — github.com/brucefan1983/gpumd
- GitHub — github.com/brucefan1983/gpumd
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