Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit | NVIDIA Technical Blog
…System and package requirements Python ≥3.11, <3.14 PyTorch ≥2.8 CUDA Toolkit 12+, NVIDIA driver 470.57.02+ Operating System: Linux (primary), macOS NVIDIA GPU (RTX 20xx or newer), CUDA…