CHASAM 2026: Datasets for Chalmers School on Atomic Modeling

MD trajectories used in the hands-on notebooks of the CHASAM 2026 school, https://chasam.materialsmodeling.org. All runs were done with GPUMD using a NEP potential. Each archive unpacks into a directory of the same name, holding the input structure (model.xyz), the NEP model (nep.txt), the GPUMD input (run.in) and the trajectory (dump.xyz). Files Archive System Ensemble Temperature Supercell Frames CsPbI3_NPT_T650to1_size12_nframes2000.tar.gz CsPbI3 NPT 650 K to 1 K 12x12x12, 8640 atoms 2000 CsPbI3_NVE_T600_size4_nframes100000.tar.gz CsPbI3 NVE 600 K 4x4x4, 320 atoms 100000 CsPbI3_NVT_T650_size18_nframes500.tar.gz CsPbI3 NVT 650 K 18x18x18, 29160 atoms 500 FAPI_md-run-active-learning.tar.gz FAPbI3 NPT 1 K to 600 K 2x2x2, 96 atoms 2000