CHASAM 2026: Datasets for Chalmers School on Atomic Modeling doi-10-5281-zenodo-22790961-0 https://doi.org/10.5281/zenodo.22790961 Swedish National Data Service Svensk nationell datatjänst Landing page CHASAM 2026: Datasets for Chalmers School on Atomic Modeling doi-10-5281-zenodo-22790961-0 https://doi.org/10.5281/zenodo.22790961 Fransson, Erik Berger, Esmée Lindgren, Eric Uddén, Felix Svensson, Lucas Hainer, Tobias Berger, Ethan Ngoipala, Apinya Wiktor, Julia Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page Data used in the hands-on notebooks of the CHASAM 2026 school, https://chasam.materialsmodeling.org/. All MD was run with GPUMD using a NEP potential, and each trajectory archive holds the input structure (model.xyz), the NEP model (nep.txt), the GPUMD input (run.in) and the trajectory (dump.xyz). Zenodo record: 10.5281/zenodo.22790961 Files Archive System Contents BaTiO3_models.tar BaTiO3 structures, a pretrained qNEP model and pretrained tensorial NEP models for dipole, polarizability and atomic virial BaTiO3_spectroscopy.tar BaTiO3 GPUMD runs at 100, 240, 360 and 500 K with dipole-derivative (dpdt.out) and polarizability output CsPbI3_NPT_T650to1_size12_nframes2000.tar.gz CsPbI3 NPT cooling run from 650 K to 1 K, 12x12x12 supercell with 8640 atoms, 2000 frames CsPbI3_NVE_T600_size4_nframes100000.tar.gz CsPbI3 NVE run at 600 K, 4x4x4 supercell with 320 atoms, 100000 frames CsPbI3_NVT_T650_size18_nframes500.tar.gz CsPbI3 NVT run at 650 K, 18x18x18 supercell with 29160 atoms, 500 frames day1_basic_training.zip NiAl initial DFT training and validation databases, and one NEP model with five cross-validation splits day2_active_learning.zip NiAl R2SCAN reference databases, validation data and three active-learning generations, each with structure generation, model and tests day2_advanced_nep_hyperparameters.zip NiAl training and validation data, and NEP models scanning n_max, l_max and ZBL, with RMSE and MD-speed summaries day2_advanced_two_stage_training.zip NiAl training and validation data, and single-stage and two-stage NEP models day3_thermodynamic_integration.tar.gz SiO2 Frenkel-Ladd and reversible-scaling GPUMD runs for coesite and stishovite at 8 GPa, holding NPT equilibration at 300 K, five Frenkel-Ladd switching runs per phase and three reversible-scaling ramps per phase from 300 to 1800 K FAPI_md-run-active-learning.tar.gz FAPbI3 NPT heating run from 1 K to 600 K, 2x2x2 supercell with 96 atoms, 2000 frames FAPI_training.tar.gz FAPbI3 DFT databases for two active-learning generations, and NEP models trained on 100 to 900 structures, with and without ZBL mcmd-vcsgc-data.tar.gz FeCr 700 VCSGC Monte Carlo/MD runs of 8000 atoms, at seven temperatures from 300 to 900 K and 100 values of phi from -2.5 to 2.5 with kappa = 200, holding concentration traces (mcmd-*.out) and thermodynamic output (thermo-*.out) Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess