Dataset associated with "Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing," a paper published in the proceedings of Machine Learning in HPC Envi
Inputs for Quantum Espresso and BerkeleyGW to compute the bandstructures mentioned in "Minimal Molecular Building Blocks for Screening in Quasi-Two-Dimensional Organic–Inorganic Lead Halide Perovskite
